THEORETICAL EVALUATION OF QUADRUPOLE-MOMENTS BY USING GAUSSIAN DENSITY-FUNCTIONAL METHOD

Authors
DELUCA G RUSSO N SICILIA E TOSCANO M
Citation
G. Deluca et al., THEORETICAL EVALUATION OF QUADRUPOLE-MOMENTS BY USING GAUSSIAN DENSITY-FUNCTIONAL METHOD, Gazzetta chimica italiana, 126(7), 1996, pp. 441-444
Citations number
40
Categorie Soggetti
Chemistry
Journal title
Gazzetta chimica italiana → ACNP
ISSN journal
00165603
Volume
126
Issue
7
Year of publication
1996
Pages
441 - 444
Database
ISI
SICI code
0016-5603(1996)126:7<441:TEOQBU>2.0.ZU;2-3
Abstract
The reliability of the Linear Combination of Gaussian Type Orbitals-No n Local Spin Density (LCGTO-NLSD) method in predicting molecular quadr upole moments has been proven for a series of molecules for which prev ious experimental and theoretical values are available. Results show t hat the method reproduces this significant molecular property.