ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Select All Export

Electronic Resource

Molecular modelling with spherical Gaussians (1970)

Ford, B. ; Hall, G. G. ; Packer, J. C.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 4 (1970), S. 533-539

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 mathematical model of a molecule is proposed. The electronic structure is described using a molecular orbital wave function constructed from a small number of spherical Gaussians with optimized parameters. The models exhibit the desirable properties of numerical stability, objectivity and transferability. Results are given for CH4, C2H6, cyclo-propane, H2O, CH2O and C2H4. They can be given a chemical interpretation in terms of chemical bonds, lone pairs and atomic cusps.

Additional Material: 6 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560040508

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit