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Ab initio Studies of Ion-Molecule Reactions. The N2O+(a4A doublet) Potential Energy Hypersurface for the O+(N2,N)NO+ Reactions

机译：从头算研究离子 - 分子反应。 O +（N2，N）NO +反应的N2O +（a4a双峰）势能超曲面

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作者
Hopper, D. G.;
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年度 1979
页码 p.1-4
总页数 4
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
Nitrogen oxides; Nitrogen; Oxygen; Reaction kinetics; Excitation; Potential energy; Ions; Molecules; Reprints;

机译：氮氧化物;氮;氧;反应动力学;激发;势能;离子;分子;重印;

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1. The lowest doublet and quartet potential energy surfaces involved in the N(~4S)+O_2 reaction. I. Ab initio study of the C_s-symmetry (~1A', ~4A') abstraction and insertion mechanisms [J] . R. Sayos, Carolina Oliva, Miguel Gonzalez The Journal of Chemical Physics . 2001,第3期

机译：N（〜4S）+ O_2反应涉及的最低的二重态和四重态势能面。一，从头开始研究C_s对称性（〜1A'，〜4A'）抽象和插入机制
2. The lowest doublet and quartet potential energy surfaces involved in the N(~4S)+O_2 reaction. I. Ab initio study of the C_s-symmetry (~1A', ~4A') abstraction and insertion mechanisms [J] . R. Sayos, Carolina Oliva, Miguel Gonzalez The Journal of Chemical Physics . 2001,第3期

机译：N（〜4S）+ O_2反应涉及的最低的二重态和四重态势能面。一，从头开始研究C_s对称性（〜1A'，〜4A'）抽象和插入机制
3. The lowest doublet and quartet potential energy surfaces involved in the N(S-4)+O-2 reaction. II. Ab initio study of the C-2v-symmetry insertion mechanism [J] . Gonzalez M., Oliva C., Sayos R. The Journal of Chemical Physics . 2002,第2期

机译：N（S-4）+ O-2反应涉及的最低的二重态和四重态势能面。二。 C-2v对称插入机制的从头算研究
4. Absolute state-selected cross sections measurements for ion-molecule reactions involving O+(4S 2D 2P) [C] . X.Li, Iowa State Univ., Ames, Laser Techniques for State-Selected and State-to-State Chemistry III . 1995

机译：涉及O +（4S 2D 2P）的离子分子反应的绝对状态选择截面测量
5. Intermediates, dynamics and potential energy surfaces of gas phase ion-molecule reactions. [D] . Wilbur, James Lawrence. 1993

机译：气相离子分子反应的中间体，动力学和势能表面。
6. Progresses in Ab Initio QM/MM Free Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa Redox Reactions and Solvation Free Energies [O] . Shina C. L. Kamerlin, Maciej Haranczyk, Arieh Warshel -1

机译：蛋白质中静电能的从头算QM / MM自由能模拟的进展：pKa氧化还原反应和溶剂化自由能的加速QM / MM研究
7. Quantal Study of the Exchange Reaction for N + N2 using an ab initio Potential Energy Surface [O] . Schwenke David W., Dateo Christopher E., Kwak Dochan, 2002

机译：从头算势能面对N + N2交换反应的量子研究

Ab initio Studies of Ion-Molecule Reactions. The N2O+(a4A doublet) Potential Energy Hypersurface for the O+(N2,N)NO+ Reactions

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