Geometry, vibrational frequencies, and ionization energies of BeX2 (X = F, Cl, Br, and I)

Journal of Physical Chemistry A

Volumn 104, Issue 5, 2000, Pages 974-981

  Lee, Edmond P F ^a,b   Wright, Timothy G ^c  

^a HONG KONG POLYTECHNIC UNIVERSITY   (Hong Kong)

^b UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^c UNIVERSITY OF SUSSEX   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001412695     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992359j     Document Type: Article

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53. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Deegan, M. J. O.; Eckert, F. J.; Elbert, S. T.; Hampel, C.; Lindh, R.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schuetz, M.; Stoll, H.; Thorsteinsson, T.; Cooper, D. L. The CCSD treatment is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1. The CASSCF procedure is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. The internally contracted MRCI is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
54. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Deegan, M. J. O.; Eckert, F. J.; Elbert, S. T.; Hampel, C.; Lindh, R.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schuetz, M.; Stoll, H.; Thorsteinsson, T.; Cooper, D. L. The CCSD treatment is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1. The CASSCF procedure is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. The internally contracted MRCI is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
55. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Deegan, M. J. O.; Eckert, F. J.; Elbert, S. T.; Hampel, C.; Lindh, R.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schuetz, M.; Stoll, H.; Thorsteinsson, T.; Cooper, D. L. The CCSD treatment is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1. The CASSCF procedure is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. The internally contracted MRCI is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
56. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Deegan, M. J. O.; Eckert, F. J.; Elbert, S. T.; Hampel, C.; Lindh, R.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schuetz, M.; Stoll, H.; Thorsteinsson, T.; Cooper, D. L. The CCSD treatment is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1. The CASSCF procedure is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. The internally contracted MRCI is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
57. MOLPRO is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Berning, A.; Deegan, M. J. O.; Eckert, F. J.; Elbert, S. T.; Hampel, C.; Lindh, R.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schuetz, M.; Stoll, H.; Thorsteinsson, T.; Cooper, D. L. The CCSD treatment is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1. The CASSCF procedure is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259. The internally contracted MRCI is described in: Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803; Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
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