A scaled ab initio potential energy surface for acetylene and vinylidene

✍ Scribed by Dingguo Xu; Hua Guo; Shengli Zou; J.M Bowman

• Book ID: 104108443
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 226 KB
• Volume: 377
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)01184-9

✦ Synopsis

We report an empirically adjusted potential energy surface for C 2 H 2 that describes acetylene/vinylidene isomerization. This new surface is based on a very recent fit to extensive ab initio electronic calculations obtained at the CCSD(T) level of theory, with an aug-cc-pVTZ basis [Chem. Phys. Lett. 368 (2003) 421]. The adjustments are made by a coordinate-scaling procedure that has been used previously to empirically adjust potentials. The adjustments are made based on full-dimensional converged quantum mechanical calculations of acetylene vibrational levels that have been accurately determined experimentally.