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Use of pseudopotentials within the floating spherical Gaussian orbital method: Calculations on methane
1.S. Y. Chu and A. A. Frost, J. Chem. Phys. 54, 764 (1971), and references therein;
1.A. A. Frost, in Modern Theoretical Chemistry, edited by H. F. Schaefer, III (Plenum, New York, 1976).
2.(a) J. C. Barthelat and P. H. Durand, Chem. Phys. Lett. 16, 63 (1972);
2.(b) J. C. Barthelat and P. H. Durand, J. Chim. Phys. 71, 505 (1974).
3.G. Simons, J. Chem. Phys. 55, 756 (1971).
4.L. R. Kahn and W. A. Goddard, III, Chem. Phys. Lett. 2, 667 (1968);
4.L. R. Kahn and W. A. Goddard, III, J. Chem. Phys. 56, 2685 (1972);
4.C. F. Melius, B. D. Olafson, and W. A. Goddard, III, Chem. Phys. Lett. 28, 457 (1974).
5.S. Topiol, Ph.D. thesis, New York, University (1976);
5.S. Topiol, J. W. Moskowitz, and C. F. Melius (unpublished results);
5.S. Topiol, J. W. Moskowitz, C. F. Melius, M. D. Newton, and J. Jafri (unpublished results).
6.(a) A. M. Semkow, R. A. Suthers, and J. W. Linnett, Chem. Phys. Lett. 32, 116 (1975);
6.(b) The fact that an FSGO will usually be located off the pseudopotential center means that the FSGO will in general have components of all angular momenta on the psudopotential center, thus requiring one to separate out these various components of angular momentum so they may be treated properly. Thus, for a pseudopotential on atom A and an FSGO at point B one would transform the FSGO to a combination of components on center A. One would then use the s part of the potential for the s component, the p part for the p component, etc. Note also that if there is a nucleus at point B, this would correspond to the more familiar case of an s orbital on one center interacting with a pseudopotential on another.
7.A. A. Frost and R. A. Rouse, J. Am. Chem. Soc. 90, 1965 (1968).
8.N. K. Ray and J. D. Switalski, J. Chem. Phys. 63, 5053 (1975).
9.M. E. Schwartz and J. D. Switalski, J. Chem. Phys. 57, 4125 (1972).
10.P. Coffey, C. S. Ewig, and J. R. Van Wazer, J. Am. Chem. Soc. 97, 1656 (1975).
11.V. Bonifacic and S. Huzinaga, J. Chem. Phys. 60, 2779 (1974).
12.A. A. Frost, J. Phys. Chem. 72, 1289 (1968).
13.C. S. Ewig and J. R. Van Wazer (private communication).
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