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A systematic coupled-cluster investigation of structure and vibrational frequencies of the lowest electronic states of ketenyl radical

✍ Scribed by Péter G. Szalay; John F. Stanton; Rodney J. Bartlett

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 596 KB
Volume: 193
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85850-a

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✦ Synopsis

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 results are in good agreement with the available experimental information. In addition, we also present those geometrical parameters and harmonic frequencies which are not available from experiment.

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