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Perturbational calculation of the exchange forces in the two lowest states of the hydrogen molecule
Author(s) -
Piela Lucjan
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.560050106
Subject(s) - chemistry , excited state , atomic physics , perturbation theory (quantum mechanics) , perturbation (astronomy) , molecule , hydrogen molecule , hydrogen , physics , quantum mechanics , organic chemistry
The interaction energies in the ground ( X 1 Σ g + ) and the first excited ( b 3 Σ u + )states of the hydrogen molecule were calculated using the modified Jansen and Byers Brown perturbation method. Calculations were performed for nine values of the internuclear distance R in the range 5 a.u. ≦ R ≦ 9 a.u. The present results were compared with the interaction energies calculated by four other perturbation methods as the expectation values of the H – E 0 operator with the function accurate up to the first order. The results show that the method can give satisfactory values of the interaction energies.