Molecular formation and electron correlation in HeH + | Zendy

Banyard K. E. | Zendy; Baker C. C. | Zendy

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Molecular formation and electron correlation in HeH +

Author(s) -

Banyard K. E.,

Baker C. C.

Publication year - 1970

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.560040409

Subject(s) - wave function , atomic physics , electron , chemistry , electronic correlation , electron density , atom (system on chip) , proton , character (mathematics) , function (biology) , physics , quantum mechanics , mathematics , geometry , evolutionary biology , computer science , biology , embedded system

A one‐centre CI wave function for HeH + reported by Stuart and Matsen for 0.1 ⩽ R ⩽ 5.0 has been analysed in detail from the viewpoint of molecular formation. Further, by means of a natural orbital analysis, it was possible to obtain some measure of the electron correlation contained within such wave functions for various R values. These effects were illustrated by means of a series of difference maps for the electron density. One‐ and two‐particle expectation values were obtained as a function of R . Thus, it was possible to study several aspects of the influence of the proton on the electron charge cloud as we pass from He through to the united atom Li + . The occupation numbers within the natural expansions were compared with those which arise from a similar analysis of a two‐centre wave function for HeH + . The “character” of such wave functions for HeH + , and also for He and Li + , were analysed and compared.

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