Electric dipole moment calculations of polyatomic molecules via iterative extended hückel wave functions | Zendy

Alster J. | Zendy

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Electric dipole moment calculations of polyatomic molecules via iterative extended hückel wave functions

Author(s) -

Alster J.

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.560070738

Subject(s) - dipole , cndo/2 , polyatomic ion , moment (physics) , wave function , electric dipole moment , ab initio , chemistry , molecule , computational chemistry , function (biology) , atomic physics , molecular physics , physics , quantum mechanics , evolutionary biology , biology

A two‐step procedure was employed in calculating the electric dipole moment μ of seventeen molecules of various shapes. First the molecular wave function ψ is generated by a semiempirical iterative extended Hückel (IEH) procedure which, except for molecular geometry input, employs purely atomic data without recourse to any arbitrary constants of molecular origin, μ is next calculated from ψ in an exact manner and resolved into partial dipole contributions according to Ruedenberg's partitioning scheme. Agreement with experimental values is within a standard deviation of ± 0.4 debyes. The results are also compared with values obtained by other IEH procedures and the CNDO/2, INDO, and ab initio methods.

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