A computational response to the C7 experimental challenge: low-energy C2v isomer

✍ Scribed by Zdeněk Slanina; Joe Kurtz; Ludwik Adamowicz

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 370 KB
• Volume: 196
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85955-a

✦ Synopsis

Recent experimental evidences of C, cluster isomerism are supported by the second-order Moler-Plesset (MPZ) perturbation treatment with the 6-31G* basis set. In addition to traditional linear structure, an elongated cyclic species of Czv symmetry represents another minimum energy structure located about 9 kJ/mol above the linear one (the MP4 energy separation in the MP2 geometry is 73 kJ/mol). Calculated structure and energetics is completed with harmonic vibrational analysis including isotope effects.