Structure and harmonic frequencies of ketenyl radical from UHF, MBPT( 2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The result
The two lowest electronic states of C5N: results of coupled cluster calculations
β Scribed by Peter Botschwina
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 549 KB
- Volume
- 259
- Category
- Article
- ISSN
- 0009-2614
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