A new theoretical model of the triatomic molecular wake effect is proposed and applied to molecular ions D^＋3 and HD^＋2 while passing through a solid. The wake effects resulting from the reactions of the two similar...A new theoretical model of the triatomic molecular wake effect is proposed and applied to molecular ions D^＋3 and HD^＋2 while passing through a solid. The wake effects resulting from the reactions of the two similar ions with thin carbon foil are also investigated by using the Coulomb explosion technique. The experimental results are in good agreement with theoretical estimates and the molecular structure of HD^＋2 is determined by using the model.展开更多
A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highly excited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.
In the previous paper,the geometry of the triatomic clusters for Cu, Ag,and An was obtained using the Dy-Xa method. In this investigation the atomic. orbital interactions of atom Cu, Ag, An in the triatomic clusters a...In the previous paper,the geometry of the triatomic clusters for Cu, Ag,and An was obtained using the Dy-Xa method. In this investigation the atomic. orbital interactions of atom Cu, Ag, An in the triatomic clusters are analyzed. The magnitudes of the atomic orbital interactions of the atoms in the clusters are measured by the splitting of corresponding atomic orbital. The calculation results show the atomic orbital interactions of Cu triatomic cluster differ greatly from those of Ag and Au triatomic cluster house of the mixture radio of 4s-Orbital with 3d-Orbital in the Cu cluster more than those in the Ag and Au cluster. The values of atomic orbital interactions of Au in the of cluster are larger than corresponding atomic Orbital interactions of Ag in the cluster.展开更多
In this paper, the total energies and the density of the states of triatomic systems of Cu. Ag. and An were calculated by discret-variational Xa method. Furthermore, the optimized geometry of triatomic copper,silver, ...In this paper, the total energies and the density of the states of triatomic systems of Cu. Ag. and An were calculated by discret-variational Xa method. Furthermore, the optimized geometry of triatomic copper,silver, and gold clusters were obtained. The results showed that the optimaaed geometry of Cu3 was different from that of Ag3. and An3. Cu3 cluster has two nearlydegenerate candidates for the ground state. Ag3 and Au3 clusters have bent isosceles triangular structure only. The ground configuration for the triatomic clusters is and the ground state is 2B2. The present evidences arc in agreement results with the experimental and with those by other complex theoretical method.展开更多
<正> A self-consistent-field (SCF)-configuration interaction (CI) (SCF-CI) method for determining the potential energy surface of a triatomic molecule from the observed vibrational band origins has been suggeste...<正> A self-consistent-field (SCF)-configuration interaction (CI) (SCF-CI) method for determining the potential energy surface of a triatomic molecule from the observed vibrational band origins has been suggested. By this method, the SCF-CI procedure in the internal coordinates is used to calculate the vibrational bond origins and their first derivatives with respect to parameters in the potential energy function using the exact vibrational Hamiltonian, and the optimizer LMF in the nonlinear-squares problem is employed to optimize parameters in the potential energy function. This approach is used to optimize the potential energy function of the water molecule. The standard deviation of this fitting to the 70 observed band origins is 1.154cm-1.展开更多
Triatomic molecular potential energy surfaces (PES) are obtained by using coherent state to take the classical limits of algebraic Hamiltonian. The algebraic Hamiltonian for bent tria-tomic molecules can be obtained u...Triatomic molecular potential energy surfaces (PES) are obtained by using coherent state to take the classical limits of algebraic Hamiltonian. The algebraic Hamiltonian for bent tria-tomic molecules can be obtained using Lie algebraic method (the expansion coefficients are obtained by fitting spectroscopic data). This PES is applied to H2O molecule, and good results are obtained.展开更多
The symmetry of the rotation-vibration spectra for linear triatomic molecules is described by means of the group U(5). The rotation-vibration levels of linear triatomic molecules HCN and COS are calculated. The infrar...The symmetry of the rotation-vibration spectra for linear triatomic molecules is described by means of the group U(5). The rotation-vibration levels of linear triatomic molecules HCN and COS are calculated. The infrared absorption line intensities are calculated for the COS molecule. The results are in good agreement with the experimental values.展开更多
In this paper, we have suggested an iterative procedure of optimization of the linear parameters in an analytic potential energy function for a triatomic molecule, by combining both variational and second order pertur...In this paper, we have suggested an iterative procedure of optimization of the linear parameters in an analytic potential energy function for a triatomic molecule, by combining both variational and second order perturbation methods. The most important feature of this procedure is that the objective function is an analytical expression which can be optimized easily. The application to the water molecule is presented.展开更多
The symmetry of the rotation-vibration spectra for linear triatomic molecules is described by means of the poop U(5). The rotation-vibration levels of linear triatomic molecules HCN and COS are calculated The infrared...The symmetry of the rotation-vibration spectra for linear triatomic molecules is described by means of the poop U(5). The rotation-vibration levels of linear triatomic molecules HCN and COS are calculated The infrared absorption line intensities are calculated for the molecule COS. The results are in good agreement with the experimental values.展开更多
Total cross sections （TCSs） of electrons scattering from triatomic molecules over the energy range from 30 to 5000 eV are investigated employing a new semi-empirical formula. The TCSs of electrons scattering from tr...Total cross sections （TCSs） of electrons scattering from triatomic molecules over the energy range from 30 to 5000 eV are investigated employing a new semi-empirical formula. The TCSs of electrons scattering from triatomic molecules SO2, NO2, and CO2 are calculated. The quantitative TCSs are in good agreement with those obtained by experiments. It is shown that the results derived from the semi-empirical formula are much closer to the measurements than other calculations.展开更多
Within Lie algebraic model, the vibrational chaotic dynamics in triatomic molecules are studied. The molecules of H2S, NO2, and O3 are sampled to explore the dynamical differences between the local and normal mode mol...Within Lie algebraic model, the vibrational chaotic dynamics in triatomic molecules are studied. The molecules of H2S, NO2, and O3 are sampled to explore the dynamical differences between the local and normal mode molecules. The comprehensive effects of the local and normal mode vibrations, resonances and chaos on the dynamical entanglement are studied. The results demonstrate that the resonances as well as chaos can promote the evolution of dynamical entanglement.展开更多
The Mendeleev periodic table of atoms is one of the most important principles in natural science. However, there is shortage of analog for molecules. Here we propose two periodic tables, one for diatomic molecules and...The Mendeleev periodic table of atoms is one of the most important principles in natural science. However, there is shortage of analog for molecules. Here we propose two periodic tables, one for diatomic molecules and one for triatomic molecules. The form of the molecular periodic tables is analogous to that of Mendeleev periodic table of atoms. In the table, molecules are classified and arranged by their group number G, which is the number of valence electrons, and the periodic number P, which represents the size of the molecules. The basic molecular properties, including bond length, binding energy, force constant, ionization potential, spin multiplicity, chemical reactivity, and bond angle, change periodically within the tables. The periodicities of diatomic and triatomic molecules are thus revealed. We also demonstrate that the periodicity originates from the shell-like electronic configurations of the molecules. The periodic tables not only contain free molecules, but also the "virtual" molecules present in polyatomic molecules. The periodic tables can be used to classify molecules, to predict unknown molecular properties, to understand the role of virtual molecules in polyatomic molecules, and to initiate new research fields, such as the periodicities of aromatic species, clusters, or nanoparticles. The tables should be of interest not only to scientists in a variety of disciplines, but also to undergraduates studying natural sciences.展开更多
Quantum entanglement of two stretches in molecule H2S is investigated for various initial states in terms of the reduced-density yon Neumann entropy and the mean entropy defined by average over time. It is shown that ...Quantum entanglement of two stretches in molecule H2S is investigated for various initial states in terms of the reduced-density yon Neumann entropy and the mean entropy defined by average over time. It is shown that the maximal and the mean entropies of an initial state with local-mode character are smaller than those with normal-mode character, and the mean entropy displays a maximum near the position of the normal-to-local transition.展开更多
Three point-like massive particles/atoms are connected with three springs forming an equilateral triangle replicating a prototype triatomic molecule. The triangle is inscribed within a stationary frame via three addit...Three point-like massive particles/atoms are connected with three springs forming an equilateral triangle replicating a prototype triatomic molecule. The triangle is inscribed within a stationary frame via three additional springs confining the vibrations of the molecule to a 2D space. It is the objective of this research flavored investigation to seek the normal vibrational modes for this three-body six-spring structure. The entire analysis including symbolic, numeric, and graphics is carried out by adapting a suitable Computer Algebra System (CAS), Mathematica. For a comprehensive understanding, the frequency of the normal mode is used for a visual animation;an actual mechanical replica of the “molecule” for the scenario on hand is fabricated.展开更多
We investigate the nonsequential double ionization(NSDI) of linear triatomic molecules by the counter-rotating two-color circularly polarized(CRTC) laser fields with a classical ensemble method. The results of the sim...We investigate the nonsequential double ionization(NSDI) of linear triatomic molecules by the counter-rotating two-color circularly polarized(CRTC) laser fields with a classical ensemble method. The results of the simulation reveal that NSDI yield strongly connected with the relative phase. The trajectory tracking method shows that the return time of the electron is controlled by the relative phase. In addition, when we change the CRTC laser wavelengths, the relative phase of the maximum and minimum yield of NSDI also changes. This shows that the influence of the Coulomb potential in the triatomic molecules on the electron return process cannot be ignored. This work will effectively promote the electronic dynamics study of NSDI for the triatomic molecule.展开更多
Nonadiabatic alignment by intense nonresonant the spatial direction of molecules： By solving the the degree of alignment of the molecules initially laser fields is a versatile technique to manipulate time-dependent S...Nonadiabatic alignment by intense nonresonant the spatial direction of molecules： By solving the the degree of alignment of the molecules initially laser fields is a versatile technique to manipulate time-dependent SchrSdinger equation numerically in different rotational state are calculated and the results show that the degree of alignment strongly depends on the initial rotational state. Thus, the present study indicates that, for obtaining a high degree of alignment for molecules, appropriate selection of molecular rotational states is necessary.展开更多
We report the accurate determinations of quantum mechanical state-to-state probabilities tor reactions Cl + H2 - HCl + H and H' + HCl - H'Cl + H by the generalized Newton variational principle, on the most acc...We report the accurate determinations of quantum mechanical state-to-state probabilities tor reactions Cl + H2 - HCl + H and H' + HCl - H'Cl + H by the generalized Newton variational principle, on the most accurate available potential energy surface. We compare the results for three versions of realistic potential energy surfaces, and to those from hyperspherical close-coupling calculations.展开更多
Background:Most species of Triatominae live exclusively in Latin America.However,one species,Triatom a rubrofasciata,has been recorded in the Americas as well as in various port areas in Africa and Asia.An increasing ...Background:Most species of Triatominae live exclusively in Latin America.However,one species,Triatom a rubrofasciata,has been recorded in the Americas as well as in various port areas in Africa and Asia.An increasing number of T.rubrofosciato have been reported in southern China in recent years.However,the origin of this invasive insect vector in China remains unknown,therefore,accurate identification and phylogenetic analysis of the bugs are urgently needed.Methods:A total of seven triatomine insect specimens were found and collected from Maoming City,Guangdong Province,China(GDMM)and Zhangzhou City,Fujian Province,China(FJZZ),respectively.The obtained insect vector specimens were observed under a dissecting microscope for morphological classification and then the genomic DNA was extracted,and the 16S ribosomal RNA(rRNA),28S rRNA as well as cytochrome oxidase subunit I(COI)genes of the species were amplified and sequenced.Subsequently,molecular phylogenetic analyses based on multiple alignments of the above genes were conducted in order to identify the species and determine the phylogenetic origin approximation accurately.Results:The triatomine insects collected from GDMM and FJZZ were identified as Triatom a rubrofasciata using morphological and genetic analyses.All of the Chinese T.rubrofosciato captured in FJZZ,GDMM and other localities in southern China,together with a Vietnamese and Brazilian strain,formed a new,cohesive clade.T.rubrofasciata in GDMM and FJZZ are likely derived from strains found in Vietnam or Brazil.Conclusions:To the best of our knowledge,this is the first record of the invasive insect T. rubrofasciata,which is likely derived from strains native to Vietnam or Brazil,in both Maoming City,Guangdong Province and Zhangzhou City,Fujian Province of China.A comparison of the DNA sequences of the 16 s rRNA,28 srRNA and COI genes confirmed the specific identification of T. rubrofasciata,and its potential origin in China is based on the phylogenetic analyses undertaken in this study.More targeted interventions and improved entomological surveillance are urgently needed to control the spread of this haematophagous insect in China.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10574095 and 10675087)
文摘A new theoretical model of the triatomic molecular wake effect is proposed and applied to molecular ions D^＋3 and HD^＋2 while passing through a solid. The wake effects resulting from the reactions of the two similar ions with thin carbon foil are also investigated by using the Coulomb explosion technique. The experimental results are in good agreement with theoretical estimates and the molecular structure of HD^＋2 is determined by using the model.
文摘A self-consistent-field—configuration interaction(SCF-CI)procedure of studying highly excited vibrational states of bent triatomic molecules is suggested and its application to O_3 is investigated.
文摘In the previous paper,the geometry of the triatomic clusters for Cu, Ag,and An was obtained using the Dy-Xa method. In this investigation the atomic. orbital interactions of atom Cu, Ag, An in the triatomic clusters are analyzed. The magnitudes of the atomic orbital interactions of the atoms in the clusters are measured by the splitting of corresponding atomic orbital. The calculation results show the atomic orbital interactions of Cu triatomic cluster differ greatly from those of Ag and Au triatomic cluster house of the mixture radio of 4s-Orbital with 3d-Orbital in the Cu cluster more than those in the Ag and Au cluster. The values of atomic orbital interactions of Au in the of cluster are larger than corresponding atomic Orbital interactions of Ag in the cluster.
文摘In this paper, the total energies and the density of the states of triatomic systems of Cu. Ag. and An were calculated by discret-variational Xa method. Furthermore, the optimized geometry of triatomic copper,silver, and gold clusters were obtained. The results showed that the optimaaed geometry of Cu3 was different from that of Ag3. and An3. Cu3 cluster has two nearlydegenerate candidates for the ground state. Ag3 and Au3 clusters have bent isosceles triangular structure only. The ground configuration for the triatomic clusters is and the ground state is 2B2. The present evidences arc in agreement results with the experimental and with those by other complex theoretical method.
基金Project supported by the National Natural Science Foundation of Chinaby the Special Doctoral Research Foundation of the State Education Commission of China
文摘<正> A self-consistent-field (SCF)-configuration interaction (CI) (SCF-CI) method for determining the potential energy surface of a triatomic molecule from the observed vibrational band origins has been suggested. By this method, the SCF-CI procedure in the internal coordinates is used to calculate the vibrational bond origins and their first derivatives with respect to parameters in the potential energy function using the exact vibrational Hamiltonian, and the optimizer LMF in the nonlinear-squares problem is employed to optimize parameters in the potential energy function. This approach is used to optimize the potential energy function of the water molecule. The standard deviation of this fitting to the 70 observed band origins is 1.154cm-1.
文摘Triatomic molecular potential energy surfaces (PES) are obtained by using coherent state to take the classical limits of algebraic Hamiltonian. The algebraic Hamiltonian for bent tria-tomic molecules can be obtained using Lie algebraic method (the expansion coefficients are obtained by fitting spectroscopic data). This PES is applied to H2O molecule, and good results are obtained.
文摘The symmetry of the rotation-vibration spectra for linear triatomic molecules is described by means of the group U(5). The rotation-vibration levels of linear triatomic molecules HCN and COS are calculated. The infrared absorption line intensities are calculated for the COS molecule. The results are in good agreement with the experimental values.
基金Project supported by the National Natural Science Foundation of China and the Special Doctoral Research Foundation of the State Education Commission of China.
文摘In this paper, we have suggested an iterative procedure of optimization of the linear parameters in an analytic potential energy function for a triatomic molecule, by combining both variational and second order perturbation methods. The most important feature of this procedure is that the objective function is an analytical expression which can be optimized easily. The application to the water molecule is presented.
文摘The symmetry of the rotation-vibration spectra for linear triatomic molecules is described by means of the poop U(5). The rotation-vibration levels of linear triatomic molecules HCN and COS are calculated The infrared absorption line intensities are calculated for the molecule COS. The results are in good agreement with the experimental values.
基金This work was supported by the National Natural Sci-ence Foundation of China under Grant No. 10174019
文摘Total cross sections （TCSs） of electrons scattering from triatomic molecules over the energy range from 30 to 5000 eV are investigated employing a new semi-empirical formula. The TCSs of electrons scattering from triatomic molecules SO2, NO2, and CO2 are calculated. The quantitative TCSs are in good agreement with those obtained by experiments. It is shown that the results derived from the semi-empirical formula are much closer to the measurements than other calculations.
文摘Within Lie algebraic model, the vibrational chaotic dynamics in triatomic molecules are studied. The molecules of H2S, NO2, and O3 are sampled to explore the dynamical differences between the local and normal mode molecules. The comprehensive effects of the local and normal mode vibrations, resonances and chaos on the dynamical entanglement are studied. The results demonstrate that the resonances as well as chaos can promote the evolution of dynamical entanglement.
文摘The Mendeleev periodic table of atoms is one of the most important principles in natural science. However, there is shortage of analog for molecules. Here we propose two periodic tables, one for diatomic molecules and one for triatomic molecules. The form of the molecular periodic tables is analogous to that of Mendeleev periodic table of atoms. In the table, molecules are classified and arranged by their group number G, which is the number of valence electrons, and the periodic number P, which represents the size of the molecules. The basic molecular properties, including bond length, binding energy, force constant, ionization potential, spin multiplicity, chemical reactivity, and bond angle, change periodically within the tables. The periodicities of diatomic and triatomic molecules are thus revealed. We also demonstrate that the periodicity originates from the shell-like electronic configurations of the molecules. The periodic tables not only contain free molecules, but also the "virtual" molecules present in polyatomic molecules. The periodic tables can be used to classify molecules, to predict unknown molecular properties, to understand the role of virtual molecules in polyatomic molecules, and to initiate new research fields, such as the periodicities of aromatic species, clusters, or nanoparticles. The tables should be of interest not only to scientists in a variety of disciplines, but also to undergraduates studying natural sciences.
基金Supported by the National Natural Science Foundation of China under Grant No 10675050.
文摘Quantum entanglement of two stretches in molecule H2S is investigated for various initial states in terms of the reduced-density yon Neumann entropy and the mean entropy defined by average over time. It is shown that the maximal and the mean entropies of an initial state with local-mode character are smaller than those with normal-mode character, and the mean entropy displays a maximum near the position of the normal-to-local transition.
文摘Three point-like massive particles/atoms are connected with three springs forming an equilateral triangle replicating a prototype triatomic molecule. The triangle is inscribed within a stationary frame via three additional springs confining the vibrations of the molecule to a 2D space. It is the objective of this research flavored investigation to seek the normal vibrational modes for this three-body six-spring structure. The entire analysis including symbolic, numeric, and graphics is carried out by adapting a suitable Computer Algebra System (CAS), Mathematica. For a comprehensive understanding, the frequency of the normal mode is used for a visual animation;an actual mechanical replica of the “molecule” for the scenario on hand is fabricated.
基金supported by the Natural Science Foundation of Shanghai (Grant No. 18ZR1413600)。
文摘We investigate the nonsequential double ionization(NSDI) of linear triatomic molecules by the counter-rotating two-color circularly polarized(CRTC) laser fields with a classical ensemble method. The results of the simulation reveal that NSDI yield strongly connected with the relative phase. The trajectory tracking method shows that the return time of the electron is controlled by the relative phase. In addition, when we change the CRTC laser wavelengths, the relative phase of the maximum and minimum yield of NSDI also changes. This shows that the influence of the Coulomb potential in the triatomic molecules on the electron return process cannot be ignored. This work will effectively promote the electronic dynamics study of NSDI for the triatomic molecule.
基金The work was supported by the National Basic Research Program of China （973 Program） under grant No. 2013CB922200 and the National Natural Science Foundation of China under grant Nos. 11034003 and 11127403.
文摘Nonadiabatic alignment by intense nonresonant the spatial direction of molecules： By solving the the degree of alignment of the molecules initially laser fields is a versatile technique to manipulate time-dependent SchrSdinger equation numerically in different rotational state are calculated and the results show that the degree of alignment strongly depends on the initial rotational state. Thus, the present study indicates that, for obtaining a high degree of alignment for molecules, appropriate selection of molecular rotational states is necessary.
文摘We report the accurate determinations of quantum mechanical state-to-state probabilities tor reactions Cl + H2 - HCl + H and H' + HCl - H'Cl + H by the generalized Newton variational principle, on the most accurate available potential energy surface. We compare the results for three versions of realistic potential energy surfaces, and to those from hyperspherical close-coupling calculations.
文摘Background:Most species of Triatominae live exclusively in Latin America.However,one species,Triatom a rubrofasciata,has been recorded in the Americas as well as in various port areas in Africa and Asia.An increasing number of T.rubrofosciato have been reported in southern China in recent years.However,the origin of this invasive insect vector in China remains unknown,therefore,accurate identification and phylogenetic analysis of the bugs are urgently needed.Methods:A total of seven triatomine insect specimens were found and collected from Maoming City,Guangdong Province,China(GDMM)and Zhangzhou City,Fujian Province,China(FJZZ),respectively.The obtained insect vector specimens were observed under a dissecting microscope for morphological classification and then the genomic DNA was extracted,and the 16S ribosomal RNA(rRNA),28S rRNA as well as cytochrome oxidase subunit I(COI)genes of the species were amplified and sequenced.Subsequently,molecular phylogenetic analyses based on multiple alignments of the above genes were conducted in order to identify the species and determine the phylogenetic origin approximation accurately.Results:The triatomine insects collected from GDMM and FJZZ were identified as Triatom a rubrofasciata using morphological and genetic analyses.All of the Chinese T.rubrofosciato captured in FJZZ,GDMM and other localities in southern China,together with a Vietnamese and Brazilian strain,formed a new,cohesive clade.T.rubrofasciata in GDMM and FJZZ are likely derived from strains found in Vietnam or Brazil.Conclusions:To the best of our knowledge,this is the first record of the invasive insect T. rubrofasciata,which is likely derived from strains native to Vietnam or Brazil,in both Maoming City,Guangdong Province and Zhangzhou City,Fujian Province of China.A comparison of the DNA sequences of the 16 s rRNA,28 srRNA and COI genes confirmed the specific identification of T. rubrofasciata,and its potential origin in China is based on the phylogenetic analyses undertaken in this study.More targeted interventions and improved entomological surveillance are urgently needed to control the spread of this haematophagous insect in China.
