Theoretical Studies on the Pyridine−I2 Charge-Transfer Complex. 1. Ab-Initio Calculations on I2 and Pyridine−I2

We present results of comparative ab-initio calculations on the I2 molecule and the pyridine−I2 charge-transfer complex. Various basis sets are compared, including effective core potential and all-electron basis sets. Frequency calculations are performed, and the influence of a solvent, represented...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-06, Vol.101 (24), p.4409-4415
Hauptverfasser: Reiling, Stephan, Besnard, Marcel, Bopp, Philippe A
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:We present results of comparative ab-initio calculations on the I2 molecule and the pyridine−I2 charge-transfer complex. Various basis sets are compared, including effective core potential and all-electron basis sets. Frequency calculations are performed, and the influence of a solvent, represented by a self-consistent reaction field, on the complex is investigated.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp9700138