ViBratsionnyi{cyrillic, short} analiz povyerkhnostyei{cyrillic, short} AB Initio potyentsial{cyrillic small soft sign}noi{cyrillic, short} enyergii dlya nitrilofluorida

M. Schoenborn, I. Csizmadia

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A series of self-consistent molecular orbital (SCF-MO) calculations using the method of linear combination of Gaussian type functions (GTF), were performed on nitryl fluoride, using variable geometry, in order to obtain an ab initio potential hypersurface. This hypersurface was used to obtain harmonic force constants for an FG matrix calculation, from which he fundamental frequencies associated with the normal modes were calculated. The calculations reported here found hypersurfaces for two different basis sets, containing 24 and 44 GTF, espectively. It was found that using the larger basis set, the values of the fundamental frequencies agreed very well with experimental values, even if the interaction force constants were scaled from the smaller calculations using 24 GTF.

Original languageEnglish
Pages (from-to)377-390
Number of pages14
JournalActa Physica Academiae Scientiarum Hungaricae
Volume27
Issue number1-4
DOIs
Publication statusPublished - Dec 1969

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nitryl fluorides
self consistent fields
molecular orbitals
harmonics
geometry
interactions

ASJC Scopus subject areas

  • Nuclear and High Energy Physics

Cite this

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title = "ViBratsionnyi{cyrillic, short} analiz povyerkhnostyei{cyrillic, short} AB Initio potyentsial{cyrillic small soft sign}noi{cyrillic, short} enyergii dlya nitrilofluorida",
abstract = "A series of self-consistent molecular orbital (SCF-MO) calculations using the method of linear combination of Gaussian type functions (GTF), were performed on nitryl fluoride, using variable geometry, in order to obtain an ab initio potential hypersurface. This hypersurface was used to obtain harmonic force constants for an FG matrix calculation, from which he fundamental frequencies associated with the normal modes were calculated. The calculations reported here found hypersurfaces for two different basis sets, containing 24 and 44 GTF, espectively. It was found that using the larger basis set, the values of the fundamental frequencies agreed very well with experimental values, even if the interaction force constants were scaled from the smaller calculations using 24 GTF.",
author = "M. Schoenborn and I. Csizmadia",
year = "1969",
month = "12",
doi = "10.1007/BF03156760",
language = "English",
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pages = "377--390",
journal = "Acta Physica Academiae Scientiarum Hungaricae",
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TY - JOUR

T1 - ViBratsionnyi{cyrillic, short} analiz povyerkhnostyei{cyrillic, short} AB Initio potyentsial{cyrillic small soft sign}noi{cyrillic, short} enyergii dlya nitrilofluorida

AU - Schoenborn, M.

AU - Csizmadia, I.

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N2 - A series of self-consistent molecular orbital (SCF-MO) calculations using the method of linear combination of Gaussian type functions (GTF), were performed on nitryl fluoride, using variable geometry, in order to obtain an ab initio potential hypersurface. This hypersurface was used to obtain harmonic force constants for an FG matrix calculation, from which he fundamental frequencies associated with the normal modes were calculated. The calculations reported here found hypersurfaces for two different basis sets, containing 24 and 44 GTF, espectively. It was found that using the larger basis set, the values of the fundamental frequencies agreed very well with experimental values, even if the interaction force constants were scaled from the smaller calculations using 24 GTF.

AB - A series of self-consistent molecular orbital (SCF-MO) calculations using the method of linear combination of Gaussian type functions (GTF), were performed on nitryl fluoride, using variable geometry, in order to obtain an ab initio potential hypersurface. This hypersurface was used to obtain harmonic force constants for an FG matrix calculation, from which he fundamental frequencies associated with the normal modes were calculated. The calculations reported here found hypersurfaces for two different basis sets, containing 24 and 44 GTF, espectively. It was found that using the larger basis set, the values of the fundamental frequencies agreed very well with experimental values, even if the interaction force constants were scaled from the smaller calculations using 24 GTF.

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