Ab initio theoretical calculation and potential energy surface for ground-state HO3

被引：69

作者：

Yu, HG ^{[1
]}

Varandas, AJC ^{[1
]}

机构：

[1] Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 334卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(00)01432-9

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：

The potential energy surface for the HO3 --> HO + O-2 reaction has been studied using the QCISD(T)/CBS (complete basis set) method. The HO3 molecule is found to be stable relative to the HO + O-2 dissociation limit. It has a planar equilibrium geometry, with the cis-HO3 structure being slightly more stable than the trans-HO3 one. The classical dissociation barrier height is predicted to be 8.87 kcal mol(-1). Based on the calculated energy points, a new double many-body expansion (DMBE II) potential energy surface for HO3 was obtained. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：173 / 178

页数：6

共 50 条

[31] Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH+ and BeH-
Koput, Jacek
JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (10):
[32] Energy-switching potential energy surface for ground-state C3
Rocha, C. M. R.
Varandas, A. J. C.
CHEMICAL PHYSICS LETTERS, 2018, 700 : 36 - 43
[33] Ab initio Potential Energy Curve for the Ground State of Beryllium Dimer
Lesiuk, Michal
Przybytek, Michal
Balcerzak, Justyna G.
Musial, Monika
Moszynski, Robert
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (04) : 2470 - 2480
[34] ELECTRONIC PROPERTIES OF SF6 MOLECULE - AB-INITIO CALCULATION FOR GROUND-STATE
GIANTURCO, FA
GUIDOTTI, C
LAMANNA, U
MOCCIA, R
CHEMICAL PHYSICS LETTERS, 1971, 10 (03) : 269 - +
[35] AB-INITIO CALCULATION OF SPIN DIPOLE-DIPOLE INTERACTION IN GROUND-STATE TRIPLETS
WILLIAMS, GR
CHEMICAL PHYSICS LETTERS, 1974, 25 (04) : 602 - 604
[36] A VTST study of the H+O3 and O+HO2 reactions using a six-dimensional DMBE potential energy surface for ground state HO3
Fernández-Ramos, A
Varandas, AJC
JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (16): : 4077 - 4083
[37] Riddles of the structure and vibrational dynamics of HO3 resolved near the ab initio limit
Bartlett, Marcus
Allen, Wesley
Schaefer, Henry
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 258
[38] Global analytical ab initio ground-state potential energy surface for the C(1D)+H2 reactive system
Zhang, Chunfang
Fu, Mingkai
Shen, Zhitao
Ma, Haitao
Bian, Wensheng
JOURNAL OF CHEMICAL PHYSICS, 2014, 140 (23):
[39] Dynamics of H(D)+O-3 reactions on a double many-body expansion potential-energy surface for ground state HO3
Yu, HG
Varandas, AJC
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (16): : 2651 - 2656
[40] ab initio calculation of the potential energy function and thermodynamic functions for ground state X5Σ- of PuO
Gao, T
Wang, HY
Yi, YG
Tan, ML
Zhu, ZH
Sun, Y
Wang, XL
Fu, YB
ACTA PHYSICA SINICA, 1999, 48 (12) : 2222 - 2227

← 1 2 3 4 5 →