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Structure and harmonic vibrational frequencies of cyclopentadiene in the lowest singlet states

✍ Scribed by Tomás̆ Kovár̆; Hans Lischka

Book ID
113258549
Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
857 KB
Volume
303
Category
Article
ISSN
0166-1280

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✍ Péter G. Szalay; John F. Stanton; Rodney J. Bartlett 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 596 KB

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