Centrifugal Distortions in Linear Triatomic Molecules: Application of an ab Initio Approach to HCP

✍ Scribed by L.L. Lohr

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 355 KB
• Volume: 162
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1993.1285

✦ Synopsis

Our previously outlined method ( (J). Mol. Struct. THEOCHEM 99, 265-270, 1989) for employing analytic quantum chemical gradients to calculate the geometries, energies, and quartic spectroscopic constants for centrifugally distorted molecules is extended to describe noncentrosymmetric linear triatomic molecules. Results obtained at the (\mathrm{HF} / 6-31 \mathrm{G}^{* }) and (\mathrm{CISD} / 6-31 \mathrm{G}^{ *}) levels are presented for the molecule (\mathrm{H}^{12} \mathrm{CP}) and its isotopic variants (\mathrm{D}^{12} \mathrm{CP}, \mathrm{H}^{13} \mathrm{CP}), and (\mathrm{D}^{13} \mathrm{CP}). (c) 1993 Academic Press. Inc.