Ab initio study of the geometry, stretching, vibrations, and assignment of the observed frequencies of the ground state C6H (hexatriynyl) radical
Abstract
Unrestricted natural orbital-complete active space (UNO-CAS) calculation on the ground state C6H radical confirmed the matrix IR frequency at 1953.4 cm-1 in the vacuum ultraviolet photolysis of acetylene and butadiene is the ω2(C≡C stretching) mode. The calculation also predicts another strong C≡C stretching IR mode, ω4, at about 1770 cm-1.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- July 1992
- DOI:
- 10.1063/1.463236
- Bibcode:
- 1992JChPh..97.1602L