Ab Initio Calculations of the Ground Electronic States of Polyiodide Anions

Equilibrium bond lengths, harmonic frequencies, electron affinities, and dissociation energies (as appropriate) were determined for I, I-,I2, I2 -, and I3 - by CCSD(T) and four DFT methods (BLYP, BPW91, B3LYP, and B3PW91) using a basis set consisting of a relativistic effective core potential and a...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-03, Vol.101 (11), p.2192-2197
Hauptverfasser:	Sharp, Stephanie B, Gellene, Gregory I
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!