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Wellenmechanische absolutrechnung am HeHHe +
Author(s) -
Swanstrøm P.,
Janoschek R.,
Preuss H.
Publication year - 1969
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.560030115
Subject(s) - equidistant , atomic physics , bent molecular geometry , chemistry , ionization , wave function , electron , physics , ionization energy , nuclear physics , ion , mathematics , geometry , organic chemistry
The wave function of the HeHHe + molecule has been calculated by means of the GENERAL SCF – MO – LC ( LCGO ) PROGRAM SYSTEM, taking all four electrons into account. The calculations were carried out for a number of linear equidistant, linear non‐equidistant, and bent nuclear arrangements. The minimum energy of −5.7930 a.u. was found for a linear equidistant configuration with a HeH distance of 0.939 Å. The corresponding ionization energy was 37.9 eV. An estimation of the energy of formation of HeHHe + from HeH + and He based on SCF ‐calculations on HeH + and He gave 7.9 kcal/mole. The frequencies of the normal vibrations were calculated.