Localized molecular orbital studies in momentum space. II. Correspondence between coordinate and momentum space properties of various electron pairs |
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Authors: | MH Whangbo Vedene H Smith Wolfgang Von Niessen |
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Institution: | Department of Chemistry, Queen''s University, Kingston, Ontario, Canada;Lehrstuhl für Theoretische Chemie der Technische Universität München, 8 München 2, Germany |
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Abstract: | The momentum space properties of the ten-electron systems Ne, HF, H2O, NH3 and CH4 as well as those of CH3CH3, CH3NH2, CH3OH and FCH2OH were investigated using localized molecular orbitals (LMO) obtained from ab initio self-consistent-field (SCF) wavefunctions constructed from double zeta quality gaussain basis sets.Compton profiles of various LMO electron pairs (CC, CN, CO, CF; CH, NH, OH, FH bond pairs and C, N, O, F lone pairs) are tabulated. In order to understand the correspondence between the momentum and the coordinate space properties of those electron pairs, the concept of the size and the shape of an LMO electron pair charge distribution has been utilized. The use of the intermediate expectation values of pn is introduced for the purpose of interpreting the momentum space properties.The dependence of molecular property partitioning on different localization schemes and on different basis sets is also studied by using the H2O profile as an example. |
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