### 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 language | English |
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Pages (from-to) | 377-390 |

Number of pages | 14 |

Journal | Acta Physica Academiae Scientiarum Hungaricae |

Volume | 27 |

Issue number | 1-4 |

DOIs | |

Publication status | Published - Dec 1969 |

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### ASJC Scopus subject areas

- Nuclear and High Energy Physics

### Cite this

*Acta Physica Academiae Scientiarum Hungaricae*,

*27*(1-4), 377-390. https://doi.org/10.1007/BF03156760

**ViBratsionnyi{cyrillic, short} analiz povyerkhnostyei{cyrillic, short} AB Initio potyentsial{cyrillic small soft sign}noi{cyrillic, short} enyergii dlya nitrilofluorida.** / Schoenborn, M.; Csizmadia, I.

Research output: Contribution to journal › Article

*Acta Physica Academiae Scientiarum Hungaricae*, vol. 27, no. 1-4, pp. 377-390. https://doi.org/10.1007/BF03156760

}

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.

PY - 1969/12

Y1 - 1969/12

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.

UR - http://www.scopus.com/inward/record.url?scp=77951509521&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77951509521&partnerID=8YFLogxK

U2 - 10.1007/BF03156760

DO - 10.1007/BF03156760

M3 - Article

AN - SCOPUS:77951509521

VL - 27

SP - 377

EP - 390

JO - Acta Physica Academiae Scientiarum Hungaricae

JF - Acta Physica Academiae Scientiarum Hungaricae

SN - 0001-6705

IS - 1-4

ER -