ZIB

Treffer pro Seite

Treffer 1 - 1 | 1 Treffer

Alles auswählen Exportieren

Digitale Medien

Polarization propagator calculation of spectroscopic properties of molecules (1991)

Oddershede, Jens ; Sabin, John R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 39 (1991), S. 371-386

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: We propose 10 desirable features or criteria for general purpose methods to be applied to the calculation of a range of spectroscopic properties. We discuss the second-order polarization propagator approximation (SOPPA) in light of these criteria by giving the actual computational expression used as well as a few numerical examples taken from the theory of NMR spectra (magnetic shieldings and spin-spin coupling constants). We demonstrate that SOPPA comes close to fulfilling these criteria.

Zusätzliches Material: 4 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560390314

Bibliothek	Standort	Signatur	Band/Heft/Jahr	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

Treffer 1 - 1 | 1 Treffer