There are degeneracy problems involved in the calculation of magnetic susceptibilities from Frost model wavefunctions built up from mixeds- andp-type Gaussians. Various methods are suggested to alleviate the difficulties and they are used to compute the susceptibilities of C2H2 and C2H4.
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Frost, A. A.: J. Chem. Phys.47, 3707 (1967)
Amos, A. T., Yoffe, J. A.: J. Chem. Phys.63, 4723 (1975)
Yoffe, J. A.: Chem. Phys. Lett.54, 562 (1978)
Blustin, P. H.: private communication
Ford, B., Hall, G. G., Packer, J. C.: Intern. J. Quantum Chem.4, 533 (1970)
Ditchfield, R.: MTP Intern. Rev. Sci. Phys. Chem. Series 1,2, 91 (1972) (ed. G. Allen)
Frost, A. A., Rouse, R. A.: J. Am. Chem. Soc.90, 1965 (1968)
Kirkwood, J. G.: Physik. Z.33, 57 (1932)
Blustin, P. H.: Mol. Phys.36, 279 (1978)
van Duijnen, P., Cook, D. B.: Mol. Phys.21, 475 (1971)
Cederberg, J. W., Anderson, C. H., Ramsey, N. F.: Phys. Rev. A136, 960 (1964)
Davies, D. W.: The theory of the electric and magnetic properties of molecules. New York: Wiley 1967
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Yoffe, J.A. Magnetic susceptibilities of acetylene and ethylene using frost-model wavefunctions withp-type Gaussians. Theoret. Chim. Acta 51, 97–106 (1979). https://doi.org/10.1007/BF00554094
- Magnetic susceptibilities
- Frost model
- p-type Gaussians