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Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study

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Breidung, J., & Thiel, W. (1997). Equilibrium Structure and Spectroscopic Constants of Dichloroethyne: An ab Initio Study. Journal of Molecular Spectroscopy, 185(1), 115-122. doi:10.1006/jmsp.1997.7373.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-658B-7
Abstract
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) Å and re(CCl) = 1.635(5) Å. 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.