ZIB

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Inclusion of relativistic effects into ZDO methods. I. A quasi-relativistic CNDO/1 (1987)

Boča, Roman

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 31 (1987), S. 941-950

add to mindlist on the mindlist

Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560310608

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit