EQUILIBRIUM STRUCTURE AND SPECTROSCOPIC CONSTANTS OF DIFLUOROETHYNE -AN AB-INITIO STUDY

Authors
BREIDUNG J HANSEN T THIEL W
Citation
J. Breidung et al., EQUILIBRIUM STRUCTURE AND SPECTROSCOPIC CONSTANTS OF DIFLUOROETHYNE -AN AB-INITIO STUDY, Journal of molecular spectroscopy, 179(1), 1996, pp. 73-78
Citations number
36
Categorie Soggetti
Spectroscopy,"Physics, Atomic, Molecular & Chemical
Journal title
Journal of molecular spectroscopy → ACNP
ISSN journal
00222852
Volume
179
Issue
1
Year of publication
1996
Pages
73 - 78
Database
ISI
SICI code
0022-2852(1996)179:1<73:ESASCO>2.0.ZU;2-Y
Abstract
Highly correlated ab initio calculations with large basis sets are rep orted for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a re liable theoretical equilibrium geometry is derived: r(e) (CC) = 1.1860 (6) Angstrom and r(e) (CF) = 1.2835(4) Angstrom. Correlated harmonic ( CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide impro ved theoretical predictions for the fundamental vibrational wavenumber s and other spectroscopic constants. (C) 1996 Academic Press, Inc.