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• W2206906113 endingPage "063101" @default.
• W2206906113 startingPage "063101" @default.
• W2206906113 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." @default.
• W2206906113 created "2016-06-24" @default.
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• W2206906113 date "2015-06-01" @default.
• W2206906113 modified "2023-10-17" @default.
• W2206906113 title "Globally accurate <b> <i>ab initio</i> </b> based potential energy surface of H ₂ O ⁺ ( <i>X</i> ⁴ A″)" @default.
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• W2206906113 doi "https://doi.org/10.1088/1674-1056/24/6/063101" @default.
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