Inclusion of relativistic effects into  ZDO  methods. I. A quasi‐relativistic  CNDO /1 | Zendy

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Inclusion of relativistic effects into ZDO methods. I. A quasi‐relativistic CNDO /1

Author(s) -

Boča Roman

Publication year - 1987

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.560310608

Subject(s) - cndo/2 , parametrization (atmospheric modeling) , relativistic quantum chemistry , ionization , inclusion (mineral) , molecule , physics , atomic physics , dirac equation , ion , computational chemistry , chemistry , quantum mechanics , thermodynamics , radiative transfer

A version of the CNDO /1 method has been outlined that includes dominant relativistic effects. The method utilizes a nonempirical parametrization based on atomic Dirac–Fock calculations. The goal of this QR ‐ CNDO /1 method lies in its applicability to molecules consisting of arbitrary atoms ( z = 1–118). Applications to molecular geometries and ionization potentials for 50 molecules are presented.

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