An Ab initio molecular orbital study of the systematics in the photoelectron spectra of halomethanes

Chandra Singh, U. ; Basu, P. K. ; Rao, C. N. R. (1982) An Ab initio molecular orbital study of the systematics in the photoelectron spectra of halomethanes Journal of Molecular Structure: Theochem, 87 (1). pp. 19-24. ISSN 0166-1280

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Official URL: http://linkinghub.elsevier.com/retrieve/pii/016612...

Related URL: http://dx.doi.org/10.1016/0166-1280(82)80011-0

Abstract

Ab initio molecular orbital calculations on fluoro- and chloro-methanes, CH4−nXn, predict the correct trends in the photoelectron spectra except in the case of the C(2s) bands of fluoromethanes. Thus, the calculated energies corresponding to the lone pair, σ(C---X) and C(1s) bands increase with increasing n as found experimentally; the C(2s) energy in chloromethanes decreases with increasing n, again, in agreement with experiment.

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