Globally accurate ab initio based potential energy surface of H2O＋（X4A＂）

A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete a...

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Bibliographic Details
Published in中国物理B：英文版 no. 6; pp. 259 - 266
Main Author 宋玉志 张媛 张路路 高守宝 孟庆田
Format Journal Article
LanguageEnglish
Published 2015
Subjects
H2O
全球范围
势能面
地形特点
波函数
电子基态
组态相互作用
能源利用
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Summary:A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.
Bibliography:A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.
H2O＋, multi-reference configuration interaction method, potential energy surface, vibrational fre-quencies, spectroscopic constants
11-5639/O4
Song Yu-Zhi, Zhang Yuan, Zhang Lu-Lu, Gao Shou-Bao and Meng Qing-Tian（ College of Physics and Electronics, Shandong Normal University, Jinan 250014, China）
ISSN:1674-1056
2058-3834