The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to...The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.展开更多
The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active spac...The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.展开更多
The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential ene...The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential energycurves are calculated at numbers of basis sets.All the ab initio calculated points are fitted to the analytic MurrellSorbie function and then employed to compute the spectroscopic constants.By comparison,the spectroscopic constantsreproduced by the potential attained at D95(3df,3pd) are found to be very close to the experiments,a^d the values (T_e,D_e,R_e,ω_e,ω_eχ_e,α_e and B_e) are of 1.732 93 eV,1.161 36 eV,0.313 27 nm,251.95 cm^(-1),1.623 cm^(-1),0.005 35 cm^(-1),and0.490 cm^(-1),respectively.With the potential obtained at D95(3df,3pd),the totally 75 vibrational states are found whenJ=0.The vibrational levels,the classical turning points and the inertial rotation constants of the first 68 vibrationalstates are calculated for the first time and compared with the available measurements.Good agreement is obtained.The centrifugal distortion constants of the first 32 vibrational states are also reported for the first time.The reasonabledissociation limit for ~7Li_2(A^1∑_u^+) is deduced using the calculated results at present.展开更多
Typhoon Meranti originated over the western North Pacific off the south tip of the Taiwan Island in 2010.It moved westward entering the South China Sea,then abruptly turned north into the Taiwan Strait,got intensified...Typhoon Meranti originated over the western North Pacific off the south tip of the Taiwan Island in 2010.It moved westward entering the South China Sea,then abruptly turned north into the Taiwan Strait,got intensified on its way northward,and eventually made landfall on Fujian province.In its evolution,there was a northwest-moving cold vortex in upper troposphere to the south of the Subtropical High over the western North Pacific(hereafter referred to as the Subtropical High).In this paper,the possible impacts of this cold vortex on Meranti in terms of its track and intensity variation is investigated using typhoon best track data from China Meteorological Administration,analyses data of 0.5×0.5 degree provided by the global forecasting system of National Centers for Environmental Prediction,GMS satellite imagery and Taiwan radar data.Results show as follows:(1)The upper-level cold vortex was revolving around the typhoon anticlockwise from its east to its north.In the early stage,due to the blocking of the cold vortex,the role of the Subtropical High to steer Meranti was weakened,which results in the looping of the west-moving typhoon.However,when Meranti was coupled with the cold vortex in meridional direction,the northerly wind changed to the southerly at the upper level of the typhoon;at the same time the Subtropical High protruded westward and its southbound steering flow gained strength,and eventually created an environment in which the southerly winds in both upper and lower troposphere suddenly steered Meranti to the north;(2)The change of airflow direction above the typhoon led to a weak vertical wind shear,which in return facilitated the development of Meranti.Meanwhile,to the east of typhoon Meranti,the overlapped southwesterly jets in upper and lower atmosphere accelerated its tangential wind and contributed to its cyclonic development;(3)The cold vortex not only supplied positive vorticity to the typhoon,but also transported cold advection to its outer bands.In conjunction with the warm and moist air masses at the lower levels,the cold vortex increased the vertical instability in the atmosphere,which was favorable for convection development within the typhoon circulation,and its warmer center was enhanced through latent heat release;(4)Vertical vorticity budget averaged over the typhoon area further shows that the intensification of a typhoon vorticity column mainly depends on horizontal advection of its high-level vorticity,low-level convergence,uneven wind field distribution and its convective activities.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039）, the Henan Innovation for University Prominent Research Talents （Grant No 2006KYCX002） and the Natural Science Foundation of Henan Province （Grant Nos 2006140008 and 2007140015）.
文摘The density functional theory （B3LYP, B3P86） and the quadratic configuration-interaction method including single and double substitutions （QCISD（T）, QCISD） presented in Gaussian03 program package are employed to calculate the equilibrium internuclear distance Re, the dissociation energy De and the harmonic frequency We for the XIEg＋ state of sodium dimer in a number of basis sets. The conclusion is gained that the best Re, De and We results can be attained at the QCISD/6-311G（3df,3pd） level of theory. The potential energy curve at this level of theory for this state is obtained over a wide internuclear separation range from 0.16 to 2.0 nm and is fitted to the analytic Murrell-Sorbie function. The spectroscopic parameters De, DO, Re, ωe, ωe Xe, αe and Be are calculated to be 0.7219 eV, 0.7135 eV, 0.31813 nm, 151.63 cm^-1, 0.7288 cm^-1, 0.000729 cm^-1 and 0.1449 cm^-1, respectively, which are in good agreement with the measurements. With the potential obtained at the QCISD/6-311G（3df,3pd） level of theory, a total of 63 vibrational states is found when J = 0 by solving the radial SchrSdinger equation of nuclear motion. The vibrational level, corresponding classical turning point and inertial rotation constant are computed for each vibrational state. The centrifugal distortion constants （Dr Hv, Lv, Mv, Nv and Ov） are reported for the first time for the first 31 vibrational states when J = 0.
基金Project supported by the National Natural Science Foundation of China （Grant No 10574039） and Henan Innovation for University Prominent Research Talents of China （Grant No 2006KYCX002）.Acknowledgment We heartily thank Professor Zhu Z H, of Sichuan University, for helpful discussion about the reasonable dissociation limit of ^7Li2（2^1Пu） during the planning stages of these calculations.
文摘The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.
基金The project supported by National Natural Science Foundation of China under Grant Nos.10574039 and 10174019
文摘The symmetry-adapted-duster configuration-interaction method is used to investigate the spectroscopicproperties of ~7Li_2(A^1∑_u^+) over the internuclear distance ranging from 2.4ao to 37ao.The complete potential energycurves are calculated at numbers of basis sets.All the ab initio calculated points are fitted to the analytic MurrellSorbie function and then employed to compute the spectroscopic constants.By comparison,the spectroscopic constantsreproduced by the potential attained at D95(3df,3pd) are found to be very close to the experiments,a^d the values (T_e,D_e,R_e,ω_e,ω_eχ_e,α_e and B_e) are of 1.732 93 eV,1.161 36 eV,0.313 27 nm,251.95 cm^(-1),1.623 cm^(-1),0.005 35 cm^(-1),and0.490 cm^(-1),respectively.With the potential obtained at D95(3df,3pd),the totally 75 vibrational states are found whenJ=0.The vibrational levels,the classical turning points and the inertial rotation constants of the first 68 vibrationalstates are calculated for the first time and compared with the available measurements.Good agreement is obtained.The centrifugal distortion constants of the first 32 vibrational states are also reported for the first time.The reasonabledissociation limit for ~7Li_2(A^1∑_u^+) is deduced using the calculated results at present.
基金Natural Fundamental Research and Development Project"973"Program(2009CB421504)Natural Science Foundation of China(40975032+2 种基金4073094841075037)Special Project of Chinese Academy of Meteorological Sciences(2007Y006)
文摘Typhoon Meranti originated over the western North Pacific off the south tip of the Taiwan Island in 2010.It moved westward entering the South China Sea,then abruptly turned north into the Taiwan Strait,got intensified on its way northward,and eventually made landfall on Fujian province.In its evolution,there was a northwest-moving cold vortex in upper troposphere to the south of the Subtropical High over the western North Pacific(hereafter referred to as the Subtropical High).In this paper,the possible impacts of this cold vortex on Meranti in terms of its track and intensity variation is investigated using typhoon best track data from China Meteorological Administration,analyses data of 0.5×0.5 degree provided by the global forecasting system of National Centers for Environmental Prediction,GMS satellite imagery and Taiwan radar data.Results show as follows:(1)The upper-level cold vortex was revolving around the typhoon anticlockwise from its east to its north.In the early stage,due to the blocking of the cold vortex,the role of the Subtropical High to steer Meranti was weakened,which results in the looping of the west-moving typhoon.However,when Meranti was coupled with the cold vortex in meridional direction,the northerly wind changed to the southerly at the upper level of the typhoon;at the same time the Subtropical High protruded westward and its southbound steering flow gained strength,and eventually created an environment in which the southerly winds in both upper and lower troposphere suddenly steered Meranti to the north;(2)The change of airflow direction above the typhoon led to a weak vertical wind shear,which in return facilitated the development of Meranti.Meanwhile,to the east of typhoon Meranti,the overlapped southwesterly jets in upper and lower atmosphere accelerated its tangential wind and contributed to its cyclonic development;(3)The cold vortex not only supplied positive vorticity to the typhoon,but also transported cold advection to its outer bands.In conjunction with the warm and moist air masses at the lower levels,the cold vortex increased the vertical instability in the atmosphere,which was favorable for convection development within the typhoon circulation,and its warmer center was enhanced through latent heat release;(4)Vertical vorticity budget averaged over the typhoon area further shows that the intensification of a typhoon vorticity column mainly depends on horizontal advection of its high-level vorticity,low-level convergence,uneven wind field distribution and its convective activities.
