Reactions between Li Atoms and HX (X = F, Cl) Molecules: Semiempirical SCF MO and Matrix Isolation ESR Studies

Journal of Physical Chemistry A

Volumn 104, Issue 19, 2000, Pages 4514-4520

  Kasai, Paul H ^a  

^a IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001713028     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9940497     Document Type: Article

References (12)

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6. Kasai, P. H.; Whipple, E. B.; Weltner, W., Jr. J. Chem. Phys. 1966, 44, 2581.
7. HyperChem, release 5; Hypercube, Inc.: Gainesville, FL, 1996.
8. See, for examples, the following and the references therein: (a) Chen, M. L.; Schaefer, H. F., III. J. Chem. Phys. 1980, 72, 4376. (b) Aguado, A.; Paniagua, M.; Lara, M.; Roncero, O. J. Chem. Phys. 1997, 107, 10085.
9. See, for examples, the following and the references therein: (a) Chen, M. L.; Schaefer, H. F., III. J. Chem. Phys. 1980, 72, 4376. (b) Aguado, A.; Paniagua, M.; Lara, M.; Roncero, O. J. Chem. Phys. 1997, 107, 10085.
10. Kasai, P. H. J. Am. Chem. Soc. 1972, 94, 5950.
11. ij was evaluated numerically (a summation over a given volume), and the orientation was determined from the similarity transformation necessary for the diagonalization of the resulting tensor.
12. Morton, J. R.; Preston, K. F. J. Magn. Reson. 1978, 30, 577.