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An ab initio calculation of the force field and vibrational frequencies of H2 CNH

✍ Scribed by P. Botschwina

Publisher: Elsevier Science
Year: 1974
Tongue: English
Weight: 490 KB
Volume: 29
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(74)85096-7

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✦ Synopsis

The &monk foice field of mgh&neimine (HzCNH) in the A' symmetry species has been calculated.from ab initiq SCF wavefunctions and is compared with the force Gel& of ethylene and formaldehyde. Vibrational frequenties and normal modes of vibrations have been calculated in o&er to give an explanationof the vibrational spectrum of HzCNH. The geometry of H2PNH has been calculated by the force relax&on method io a thigh degree of numeri-cJ accuracy.

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