AB-INITIO POTENTIAL-ENERGY SURFACES FOR THE 2 LOWEST (1)A' STATES OF H-3(+)

被引：55

作者：

ICHIHARA, A ^{[1
]}

YOKOYAMA, K ^{[1
]}

机构：

[1] JAPAN ATOM ENERGY RES INST,ADV SCI RES CTR,TOKAI,IBARAKI 31911,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 06期

关键词：

D O I：

10.1063/1.469686

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：

Three-dimensional potential energy surfaces of H-3(+) in the two lowest (1)A' electronic states have been calculated by the full configuration interaction method with a [8s6p2d1f] Gaussian-type basis set. The features of the avoided crossing of two surfaces as well as the energy minimum of the (1)A' ground state have been produced by the potential calculation at 680 different spatial geometries. These surfaces should be useful for the detailed studies of charge transfer and chemical reaction in the H+ and H-2 collisions. (C) 1995 American Institute of Physics.

引用

页码：2109 / 2112

页数：4

共 24 条

[21]

Stuckelberg E. C. G., 1932, HELV PHYS ACTA, V5, P369

[22] TRAJECTORY SURFACE HOPPING APPROACH TO NONADIABATIC MOLECULAR COLLISIONS - REACTION OF H+ WITH D2 [J].

TULLY, JC ;

PRESTON, RK .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :562-&

[23] ROTATION-VIBRATIONAL STATES OF H-3(+) COMPUTED USING HYPERSPHERICAL COORDINATES AND HARMONICS [J].

WOLNIEWICZ, L ;

HINZE, J .

JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (11) :9817-9829

[24] Non-adiabatic crossing of energy levels [J].

Zener, C .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-CONTAINING PAPERS OF A MATHEMATICAL AND PHYSICAL CHARACTER, 1932, 137 (833) :696-702

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