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Ab initio calculation of electronic states of the ions H 4 + and H 5 +
Author(s) -
Kaplan I. G.,
Rodimova O. B.
Publication year - 1971
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.560050607
Subject(s) - multiplet , ion , homogeneous space , valence (chemistry) , eigenfunction , atomic physics , ab initio , chemistry , bond dissociation energy , complete active space , ab initio quantum chemistry methods , physics , dissociation (chemistry) , quantum mechanics , basis set , molecule , spectral line , eigenvalues and eigenvectors , geometry , mathematics
Electronic state calculations for the ions H 4 + (with symmetries D 4 and C 2 v ) and H + 5(with symmetries D 5 and D 2 d ) are made using the valence‐bond method. All the configurations obtained from the given set of 1 s ‐functions of Slater type are taken into account. Space functions are used throughout the computation (“spin‐free quantum chemistry”). Preliminary quasidiagonalization of the secular equation is implemented by the construction of the multiplet eigenfunctions 2 S +1 Γ (α) from the initial variational functions. The results of the calculations are as follows: the ion H + 4is unstable, the ion H + 5is stable with equilibrium nuclear conformation of symmetry D 2 d and with the energy of dissociation into H + 3and H 2 near 4 eV.