Theoretical Investigation of H3O+
- 15 December 1965
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 43 (12), 4453-4457
- https://doi.org/10.1063/1.1696716
Abstract
A single‐center molecular wavefunction for H3O+ consisting of nine terms is obtained. Each term is a symmetry‐adapted combination of Slater determinants and each determinant is composed of Slater‐type orbitals having noninteger principal quantum numbers. Up to and including f orbitals are considered and in the final wavefunction there are nine linear and 24 nonlinear parameters in all; these are determined variationally. The molecule is predicted to be a rather flat pyramid (H–O–H angle: 114°26′) having a bond distance of 0.95 Å; this is in accord with experimental observation.Keywords
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