You are here

Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C-2

TitleAccurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C-2
Publication TypeJournal Article
Year of Publication2013
AuthorsBoschen, JS, Theis, D, Ruedenberg, K, Windus, TL
JournalTheoretical Chemistry Accounts
Volume133
Pagination1425
Date Published12
Type of ArticleArticle
ISBN Number1432-881X
Accession NumberWOS:000328837900001
KeywordsAb initio electronic structure, c2, Configuration interaction, configuration-interaction, correlated calculations, coupled-cluster, Diatomic carbon, dissociation, gaussian-basis sets, ground-state, infrared bands, molecular electronic wavefunctions, molecule, Multi-configurational wave functions, multireference, nitrogen molecule, phillips system, Spectroscopic properties
Abstract

Vibrational energy levels show average deviations of similar to 20 cm(-1) or less. The B-1 Delta(g) state shows the best agreement with a mean absolute deviation of 2.41 cm(-1). Calculated rotational constants exhibit very good agreement with experiment, as do the spectroscopic constants.

DOI10.1007/s00214-013-1425-x
Custom 1

Chemical Physics