Jahn-Teller Effect in VF3

Journal of Physical Chemistry A

Volumn 103, Issue 7, 1999, Pages 838-840

  Solomonik, Victor G ^a,b   Boggs, James E ^a   Stanton, John F ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b IVANOVO STATE UNIVERSITY OF CHEMISTRY AND TECHNOLOGY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001288483     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984462z     Document Type: Article

References (30)

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12. The TZ2P basis for F comprises the 5s3p contracted sets of Dunning [Dunning, T. H. J. Chem. Phys. 1971, 55, 716] augmented with a (3/2) double-ζ set of d-type polarization functions (exponents 3.57, 1.0575, 0.70; contraction coefficients 0.357851, 0.759561). An exponent of the 5th s-type primitive basis function is equal to 66.70 (66.73 in the original Dunning's paper).
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15. All of the metal s-, p-, and d-type basis function exponents and contraction coefficients were taken from the GAMESS program package [Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14].
16. f-type function exponent 0.77 [Botch, B. H.; Dunning, T. H.; Hanison, J. F. J. Chem. Phys. 1981, 75, 3466].
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19. 2 state.
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22. Solomonik, V. G.; Köppel, H.; Sliznev, V. V., in press.
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