An ab initio calculation of the equilibrium geometry and barrier height to inversion of H3O+ and the proton affinity of H2O
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.450700
Reference30 articles.
1. The molecular structure of H3O+ by the ab initio SCF method and with inclusion of correlation energy
2. The inclusion of high-order replacements in configuration interaction calculations. Application to H3O+ inversion barrier
3. Spectroscopic properties of the hydroxonium ion calculated from scep cepa wavefunctions
4. Ab initio rotation-vibration energies of H3O+
5. An ab initio calculation of symmetric bending and stretching vibrational states of the H3O+ and D3O+ ions
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1. Jet cooled spectroscopy of H2DO+: Barrier heights and isotope-dependent tunneling dynamics from H3O+ to D3O+;The Journal of Chemical Physics;2006-10-14
2. Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers;The Journal of Chemical Physics;2003-03-22
3. Potential energy curves for the dissociation of the Rydberg H3O radical into (H2O+H);Chemical Physics Letters;1999-12
4. Complete basis set, Gaussian, and hybrid density functional theory evaluation of the proton affinities of water and ammonia;Journal of Molecular Structure: THEOCHEM;1999-11
5. Infrared Spectroscopy of H3O+: The ν1 Fundamental Band;Journal of Molecular Spectroscopy;1999-07
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