Hybridization in the ground state of the hydrogen molecule-ion

B. F. Gray*, H. O. Pritchard, F. H. Sumner

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

Calculations have been made on an automatic machine to determine the best representation of the ground state of the hydrogen molecule-ion in terms of a linear combination of the ten hydrogen-atom wave functions 1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 4f. An error in some earlier calculations has been noted and we have found that, if the effective value of Z is maintained at unity, the best function gives only about 75% of the experimental dissociation energy. With the inclusion of a single value of Z as a variation parameter, it is possible to get a close approximation to the true dissociation energy. A feature of the calculation is that the necessary two-centre integrals were, for the most part, evaluated in an analytical fashion by the machine.

Original languageEnglish
Pages (from-to)2609-2614
Number of pages6
JournalJournal of the Chemical Society (Resumed)
Publication statusPublished - 1956
Externally publishedYes

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    Gray, B. F., Pritchard, H. O., & Sumner, F. H. (1956). Hybridization in the ground state of the hydrogen molecule-ion. Journal of the Chemical Society (Resumed), 2609-2614.