Globally accurate ab initio based potential energy surface of H2O+(X 4A″)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)

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:Chinese physics B 2015-04, Vol.24 (6)
Main Authors: Song, Yu-Zhi, Zhang, Yuan, Zhang, Lu-Lu, Gao, Shou-Bao, Meng, Qing-Tian
Format: Article
Language:English
Subjects:
multi-reference configuration interaction method
potential energy surface
spectroscopic constants
vibrational frequencies
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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 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.
ISSN:1674-1056
DOI:10.1088/1674-1056/24/6/063101