Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study
High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic (MP2/TZ2Pf) force fields provide theoretical predictions for the fundamental vibrational wavenumbers and many other spectroscopic constants for the four most important isotopomers of dichloroethyne. Copyright 1997 Academic Press. Copyright 1997Academic Press
Breidung
J
Organisch-chemisches Institut, Universitat Zurich, Winterthurerstrasse 190, Zurich, CH-8057, Switzerland
Thiel
W