MNDO calculation of the molecular in-plane force field and vibrational intensities of nitrosyl cyanide
Identifieur interne : 002395 ( Istex/Corpus ); précédent : 002394; suivant : 002396MNDO calculation of the molecular in-plane force field and vibrational intensities of nitrosyl cyanide
Auteurs : Mozart N. RamosSource :
- Journal of Molecular Structure: THEOCHEM [ 0166-1280 ] ; 1983.
Abstract
The MNDO method has been used to calculate the in-plane force field and infrared vibrational intensities of nitrosyl cyanide. The interaction force constants and those diagonal relative to the deformations have been predicted fairly well, whereas the stretching force constants have been, as usual, overestimated. The calculated intensities agree very well with the band relative intensities in the experimental spectrum.
Url:
DOI: 10.1016/0166-1280(84)85008-3
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The interaction force constants and those diagonal relative to the deformations have been predicted fairly well, whereas the stretching force constants have been, as usual, overestimated. The calculated intensities agree very well with the band relative intensities in the experimental spectrum.</div></front></TEI><istex><corpusName>elsevier</corpusName><author><json:item><name>Mozart N. Ramos</name><affiliations><json:string>Departamento de Química Fundamental, Universidade Federal de Pernambuco, 50 000 Recife, PE Brasil</json:string></affiliations></json:item></author><language><json:string>eng</json:string></language><abstract>The MNDO method has been used to calculate the in-plane force field and infrared vibrational intensities of nitrosyl cyanide. The interaction force constants and those diagonal relative to the deformations have been predicted fairly well, whereas the stretching force constants have been, as usual, overestimated. 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The interaction force constants and those diagonal relative to the deformations have been predicted fairly well, whereas the stretching force constants have been, as usual, overestimated. 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The interaction force constants and those diagonal relative to the deformations have been predicted fairly well, whereas the stretching force constants have been, as usual, overestimated. 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The interaction force constants and those diagonal relative to the deformations have been predicted fairly well, whereas the stretching force constants have been, as usual, overestimated. 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