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Structure and harmonic vibrational frequencies of the carbon suboxide molecule using analytic derivative methods

✍ Scribed by R.D. Amos

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 569 KB
Volume: 108
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85204-5

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✦ Synopsis

Analytic gradient and second-derivative m+ods are used to obtain the equilibrium geometry and vibrational frequencies of the carbon suboxide molecule. The wry-low-frequency bending mode is reproduced by the calculation. At the SCF level the linear geometry is found to be the equilibrium structure.

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