A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrON...A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.展开更多
This article is written to celebrate the 95th anniversary of Laboratory of Water Management Research, Department of Water Structures, Faculty of Civil Engineering, Brno University of Technology, Czech Republic. Short ...This article is written to celebrate the 95th anniversary of Laboratory of Water Management Research, Department of Water Structures, Faculty of Civil Engineering, Brno University of Technology, Czech Republic. Short trip to the history, a few words about the founder Prof. Smrcek and the laboratory works - education, projects, physical and mathematical modelling today.展开更多
基金the National Natural Science Foundation of China(No,20171015,20171016)the Natural Science Foundation of Hcilongiiang Province of China(No.E00-16)the Science Foundation for Excellent Youth of Hcilongjiang University(2002)．
文摘A possible isomerization channel from BrONO (bromine nitrite) to BrNO2 (nitryl bromide) is predicted by means of MP2 and QCISD(T) (single-point) methods. The channel is a direct bromine abstraction reaction from BrONO molecule by NO2 in which the forward reaction barrier is 89.30 kJ/mol at final UQCISD(T)/6-311+G(2df)//UMP2/6-311G(d) level of theory with zero-point energies included. The result can explain the available experiments very well.
文摘This article is written to celebrate the 95th anniversary of Laboratory of Water Management Research, Department of Water Structures, Faculty of Civil Engineering, Brno University of Technology, Czech Republic. Short trip to the history, a few words about the founder Prof. Smrcek and the laboratory works - education, projects, physical and mathematical modelling today.
