Revisiting the potential energy surface for the He + H2+ → HeH+ + H reaction at the full configuration interaction level

被引：44

作者：

Ramachandran, C. N. ^{[1
]}

De Fazio, D. ^{[2
]}

Cavalli, S. ^{[1
]}

Tarantelli, F. ^{[1
]}

Aquilanti, V. ^{[1
]}

机构：

[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[2] CNR, Ist Metodol Inorgan & Plasmi, I-00016 Monterotondo, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 469卷 / 1-3期

关键词：

SCATTERING CALCULATIONS; WAVE-PACKET; DYNAMICS; ROTATION; STATES;

D O I：

10.1016/j.cplett.2008.12.035

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：

A new potential energy surface is proposed for the title reaction. Calculations have been carried out using the full configuration interaction method and an extended basis set. The selection of geometries is based on an earlier paper [P. Palmieri et al., Mol. Phys. 98 (2000) 1835], where calculations had been made at MRCI level including all single and double excitations from the CASSCF space. Care was taken in blending the long-range two-body interactions with the short-range three-body contributions, specifically described in a hyperspherical reference frame. A many-body expansion fit is presented, with root-mean-square deviation 6 meV, adequate for further investigations of the dynamics. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：26 / 30

页数：5

共 50 条

[21] ANGULAR-DISTRIBUTION OF PRODUCT IONS IN ION-MOLECULE REACTION H2+ (HE,H) HEH+ BY QUANTUM-MECHANICAL IMPULSE APPROXIMATION
GUHA, M
RAIDASTIDAR, TK
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (12): : 5560 - 5562
[22] DYNAMICS OF THE ENDOTHERMIC REACTION HE+H-2+-]HEH++H ON AN ACCURATE ABINITIO POTENTIAL-ENERGY SURFACE
JOSEPH, T
SATHYAMURTHY, N
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02): : 704 - 714
[23] CROSS SECTIONS OF THE PROCESSES INDUCED BY ELECTRON COLLISIONS WITH H2+, HeH+, AND THEIR ISOTOPES
Takagi, Hidekazu
FUSION SCIENCE AND TECHNOLOGY, 2013, 63 (03) : 406 - 412
[24] APPROXIMATE SINGLE-CENTER PERTURBATION CALCULATIONS .1. GROUND STATES OF H2+, HEH2+, H2, HEH+, HE22+, AND LINEAR SYMMETRIC H3+
MACKRODT, WC
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (07): : 2952 - &
[25] NEUTRAL HYDROGEN FROM THE FOIL-INDUCED DISSOCIATION OF (HEH+)-HE-4, (HEH+)-HE-3, AND-H-2(+)
COONEY, PJ
GEMMELL, DS
KANTER, EP
PIETSCH, WJ
ZABRANSKY, BJ
NUCLEAR INSTRUMENTS & METHODS, 1980, 170 (1-3): : 73 - 77
[26] Collisional fragmentation of fast HeH+ ions:: The He2++H- channel
Barbatti, M
de Assis, LPG
Jalbert, G
Coelho, LFS
Borges, I
Faria, NVD
PHYSICAL REVIEW A, 1999, 59 (03): : 1988 - 1993
[27] MOBILITIES OF H-3(+) AND HEH+ IONS IN HELIUM GAS AND RATE COEFFICIENT FOR HEH++H2-]H-3(+)+HE
ORIENT, OJ
CHEMICAL PHYSICS LETTERS, 1977, 52 (02) : 264 - 269
[28] QUANTUM-MECHANICAL SCATTERING CALCULATIONS ON A SPLINE-FITTED ABINITIO SURFACE - HE + H-2(+) (V = 0, 1, 2) -] HEH+ + H REACTION
STROUD, C
SATHYAMURTHY, N
RANGARAJAN, R
RAFF, LM
CHEMICAL PHYSICS LETTERS, 1977, 48 (02) : 350 - 353
[29] Formation of HeH+ from positron interactions with H-2 and He mixtures
Xu, J
Hulett, LD
Moxom, J
Wu, W
Datz, S
Schrader, DM
PHYSICAL REVIEW A, 1997, 56 (06): : R4373 - R4376
[30] An ab initio potential energy surface and dynamics of the Ar + H2+ → ArH+ + H reaction
Liu, Xinguo
Liu, Huirong
Zhang, Qinggang
CHEMICAL PHYSICS LETTERS, 2011, 507 (1-3) : 24 - 28

← 1 2 3 4 5 →