A NEW DIABATIC REPRESENTATION OF THE COUPLED POTENTIAL-ENERGY SURFACES FOR NA(3P P-2)+H2-]NA(3S S-2)+H2 OR NAH+H

被引：77

作者：

HALVICK, P

TRUHLAR, DG

机构：

[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455

[2] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 04期

关键词：

D O I：

10.1063/1.461986

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a new diabatic representation of the coupled potential energy surfaces for Na(3p 2P) + H2 --> Na(3s 2S) + H2 or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy 2A' adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.

引用

页码：2895 / 2909

页数：15

共 50 条

[1] A NEW DIABATIC REPRESENTATION OF THE COUPLED POTENTIAL-ENERGY SURFACES FOR NA(3P(2)P)+H-2-]NA(3S(2)S)+H-2 OR NAH+H (VOL 96, PG 2895, (1992)
HALVICK, P
TRUHLAR, DG
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (06): : 4718 - 4718
[2] Analytic potential energy surfaces and their couplings for the electronically nonadiabatic chemical processes Na(3p)+H2→Na(3s)+H2 and Na(3p)+H2→NaH+H
Hack, MD
Truhlar, DG
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (09): : 4315 - 4337
[3] New diabatic potential energy surfaces of the NaH2 system and dynamics studies for the Na(3p) + H2 → NaH + H reaction
Shufen Wang
Zijiang Yang
Jiuchuang Yuan
Maodu Chen
Scientific Reports, 8
[4] New diabatic potential energy surfaces of the NaH2 system and dynamics studies for the Na(3p) + H2 → NaH plus H reaction
Wang, Shufen
Yang, Zijiang
Yuan, Jiuchuang
Chen, Maodu
SCIENTIFIC REPORTS, 2018, 8
[5] LONG-RANGE INTERACTIONS OF NA(3S S-2) WITH NA(3S S-2) OR NA(3P P-2)
KONOWALOW, DD
ROSENKRANTZ, ME
JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (07): : 1099 - 1102
[6] TRAJECTORY-SURFACE-HOPPING STUDY OF NA(3P2P) +H2-]NA(3S2S)+H2(V',J',THETA)
BLAIS, NC
TRUHLAR, DG
JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03): : 1334 - 1342
[7] IMPROVED PARAMETRIZATION OF DIATOMICS-IN-MOLECULES POTENTIAL-ENERGY SURFACE FOR NA(3P2P)+H-2-]NA(3S2S)+H-2
BLAIS, NC
TRUHLAR, DG
GARRETT, BC
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06): : 2956 - 2961
[8] The quenching processes of the Na(3p) + H2 → Na(3s) + H2 reaction studied using the time-dependent wave packet method
Zhang, Zhijun
Zhu, Ziliang
Li, Wentao
MOLECULAR PHYSICS, 2022, 120 (12)
[9] Potential energy surfaces for the Na(3p)N2, Na(3p)HCN and Na(3p)C2H2 complexes:: Ab initio calculations and model considerations
Jungen, M
HELVETICA CHIMICA ACTA, 2001, 84 (06) : 1459 - 1469
[10] Potential energy surfaces and reactive dynamics of Zn(3P) with H2
Salazar, Michael R.
Simons, Jack
Journal of Chemical Physics, 1996, 105 (24):

← 1 2 3 4 5 →