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Maclaurin expansions of the electron momentum densities of linear molecules
Author(s) -
Thakkar Ajit J.,
Pedersen Ward A.
Publication year - 2009
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.560360828
Subject(s) - wave function , electron , physics , atomic orbital , anisotropy , linear molecular geometry , field (mathematics) , momentum (technical analysis) , basis (linear algebra) , taylor series , molecule , atomic physics , quantum mechanics , computational chemistry , chemistry , mathematics , mathematical analysis , geometry , finance , pure mathematics , economics
The Maclaurin expansion of the anisotropic electron momentum density of a linear molecule is considered. The leading coefficients in this expansion can be obtained experimentally. As an aid to analysis of experiments, the six leading Maclaurin coefficients are calculated for 125 linear molecules using self‐consistent‐field wave functions constructed from large basis sets of Slater‐type functions. An analysis of the contributions made by individual molecular orbitals to these coefficients is presented. Periodic trends are also discussed.