Ab initio study of the geometry, stretching, vibrations, and assignment of the observed frequencies of the ground state C6H (hexatriynyl) radical
β Scribed by Liu, Ruifeng; Zhou, Xuefeng; Pulay, Peter
- Book ID
- 119999474
- Publisher
- American Institute of Physics
- Year
- 1992
- Tongue
- English
- Weight
- 308 KB
- Volume
- 97
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.463236
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π SIMILAR VOLUMES
Ab initio SCF c&zulations using the generalized coupling operator method have been p&formed OR the ground and two excited states of methyl radical. Geometries of the ground and one excited state have been optimized. Vertical transition energies have also been calculated.
The van der Waals complex benzene-SF, has been studied theoretically by ab initio calculations using MP2 theory. A C, symmetry has been found for the equilibrium configuration in contrast to the Cs, symmetry derived using a pairwise atom-atom Lennard-Jones potential. Thus, good agreement has been ac