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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
Abstract 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.