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

doi:10.1088/1674-1056/24/6/063101

中国物理B ›› 2015, Vol. 24 ›› Issue (6): 63101-063101.doi: 10.1088/1674-1056/24/6/063101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

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

宋玉志, 张媛, 张路路, 高守宝, 孟庆田

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2015-01-04 修回日期:2015-01-28 出版日期:2015-06-05 发布日期:2015-06-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11304185 and 11074151), China Postdoctoral Science Foundation (Grant No. 2014M561957), the Postdoctoral Innovation Project of Shandong Province, China (Grant No. 201402013), and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022).

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

Song Yu-Zhi (宋玉志), Zhang Yuan (张媛), Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田)

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2015-01-04 Revised:2015-01-28 Online:2015-06-05 Published:2015-06-05
Contact: Song Yu-Zhi E-mail:yzsong@sdnu.edu.cn
About author:31.15.A-; 31.15.ae; 31.50.Bc
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11304185 and 11074151), China Postdoctoral Science Foundation (Grant No. 2014M561957), the Postdoctoral Innovation Project of Shandong Province, China (Grant No. 201402013), and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014AM022).

摘要/Abstract

摘要： 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 accuracy 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.

关键词: H₂O⁺, multi-reference configuration interaction method, potential energy surface, vibrational frequencies, spectroscopic constants

Abstract: 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 accuracy 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.

Key words: H₂O⁺, multi-reference configuration interaction method, potential energy surface, vibrational frequencies, spectroscopic constants

中图分类号: (Ab initio calculations)

31.15.A-

31.15.ae (Electronic structure and bonding characteristics) 31.50.Bc (Potential energy surfaces for ground electronic states)

宋玉志, 张媛, 张路路, 高守宝, 孟庆田. Globally accurate ab initio based potential energy surface of H₂O⁺(X⁴A")[J]. 中国物理B, 2015, 24(6): 63101-063101.

Song Yu-Zhi (宋玉志), Zhang Yuan (张媛), Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田). Globally accurate ab initio based potential energy surface of H₂O⁺(X⁴A")[J]. Chin. Phys. B, 2015, 24(6): 63101-063101.

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

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

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