引用本文:
Jian De GU, Jing Lai ZHANG, An Min TIAN, Guo Sen YAN. AN AB INITIO N2-H2O POTENTIAL FOR COMPUTER SIMULATIONS[J]. Chinese Chemical Letters,
1995, 6(2): 169-172.
Citation: Jian De GU, Jing Lai ZHANG, An Min TIAN, Guo Sen YAN. AN AB INITIO N2-H2O POTENTIAL FOR COMPUTER SIMULATIONS[J]. Chinese Chemical Letters, 1995, 6(2): 169-172.
Citation: Jian De GU, Jing Lai ZHANG, An Min TIAN, Guo Sen YAN. AN AB INITIO N2-H2O POTENTIAL FOR COMPUTER SIMULATIONS[J]. Chinese Chemical Letters, 1995, 6(2): 169-172.
AN AB INITIO N2-H2O POTENTIAL FOR COMPUTER SIMULATIONS
摘要:
N2-H2O system was studied by ab initio SCF calculations with a 6-31G** basis set.The results were fitted to an analytical function assuming pairwise additivity for the interaction between individual centres.The analytical funetions were Lennard-Jones 10-6 and exponential form.A satisfactory fitting result was achieved by the simulated anneal algorithm.Special care was paid to repulsive region,which gives the important contributions to the formation of the first solvation shell of apoler solutes.
English
AN AB INITIO N2-H2O POTENTIAL FOR COMPUTER SIMULATIONS
Abstract:
N2-H2O system was studied by ab initio SCF calculations with a 6-31G** basis set.The results were fitted to an analytical function assuming pairwise additivity for the interaction between individual centres.The analytical funetions were Lennard-Jones 10-6 and exponential form.A satisfactory fitting result was achieved by the simulated anneal algorithm.Special care was paid to repulsive region,which gives the important contributions to the formation of the first solvation shell of apoler solutes.
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