Population analysis of pair densities. A study on cyclic systems

Authors
La Manna, G Di Gregorio, G Ponec, R
Citation
G. La Manna et al., Population analysis of pair densities. A study on cyclic systems, J MOL ST-TH, 499, 2000, pp. 233-240
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
499
Year of publication
2000
Pages
233 - 240
Database
ISI
SICI code
0166-1280(20000317)499:<233:PAOPDA>2.0.ZU;2-B
Abstract
Pair population analysis seems a reliable method for evaluating atomic vale ncy states and bond orders from the MO wavefunction of molecular systems. A test on some cyclic organic systems was performed. The results confirm the capability of the method to provide a correct description of the molecules in terms of simple VB approach. (C) 2000 Elsevier Science B.V. All rights reserved.