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

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

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.

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

Received: 04 January 2015
Revised: 28 January 2015
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	31.15.ae	(Electronic structure and bonding characteristics)
	31.50.Bc	(Potential energy surfaces for ground electronic states)

Fund: 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).

Corresponding Authors: Song Yu-Zhi
E-mail: yzsong@sdnu.edu.cn

About author: 31.15.A-; 31.15.ae; 31.50.Bc

Cite this article:

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") 2015 Chin. Phys. B 24 063101

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