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Ab initio valence bond calculations. VII. HF, HF + , and H 2 F +
Author(s) -
Tantardini G. F.,
Simonetta M.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120310
Subject(s) - chemistry , excited state , ab initio , ground state , bond dissociation energy , valence (chemistry) , valence bond theory , generalized valence bond , atomic physics , ab initio quantum chemistry methods , dipole , bond length , formalism (music) , dissociation (chemistry) , computational chemistry , bond order , molecule , physics , molecular orbital , art , musical , organic chemistry , visual arts
Ab initio valence bond calculations for the ground and excited states of HF and HF + are presented. Total energies, equilibrium geometries, dissociation energies, dipole moments, and spectroscopic constants for HF and HF + have been calculated. The photoelectron spectrum of HF has been examined and interpreted by means of the valence bond formalism. The ground state of the protonated species H 2 F + has been investigated.
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