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  Ab initio anharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane

Demaison, J., Margulès, L., Breidung, J., Thiel, W., & Bürger, H. (1999). Ab initio anharmonic force field, spectroscopic parameters and equilibrium structure of trifluorosilane. Molecular Physics, 97(9), 1053-1067. doi:10.1080/00268979909482906.

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 Creators:
Demaison, J.1, Author
Margulès, L.1, Author
Breidung, Jürgen2, Author           
Thiel, Walter2, Author           
Bürger, H.3, Author
Affiliations:
1Laboratoire de Physique des Lasers, Atomes et Molécules, UMR CNRS 8523, Bât. P5, Université de Lille I, Villeneuve d'Ascq, 59655, France, ou_persistent22              
2Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_1445590              
3Anorganische Chemie, FB9, Universität-Gesamthochschule, Wuppertal, D-42097, Germany, ou_persistent22              

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 Abstract: The quadratic, cubic and semidiagonal quartic force field of trifluorosilane has been calculated at the MP2 level of theory employing a basis set of polarized valence triple-zeta quality. This force field has been used to predict the spectroscopic constants, including the parameters specific of the double degenerate vibrational states. The calculated values are found to be in good agreement with the available experimental data, and explanations are offered for discrepancies. This confirms the accuracy of the ab initio force field and the validity of the theory of the reduction of the rovibrational Hamiltonian of a doubly degenerate vibrational state. The equilibrium structure has been derived from the experimental rotational constants and the ab initio rovibrational interaction parameters. This semiexperimental structure is in excellent agreement with the ab initio equilibrium geometry.

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Language(s): eng - English
 Dates: 1999-05-311999-07-131999-09-011999
 Publication Status: Issued
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1080/00268979909482906
 Degree: -

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Title: Molecular Physics
  Other : Mol. Phys.
Source Genre: Journal
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Publ. Info: London : Taylor & Francis
Pages: 15 Volume / Issue: 97 (9) Sequence Number: - Start / End Page: 1053 - 1067 Identifier: ISSN: 0026-8976
CoNE: https://pure.mpg.de/cone/journals/resource/954925264211