Advances in quantum chemistry. / Volume 3 by Per-Olov (Editor); Lowdin

By Per-Olov (Editor); Lowdin

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1964). J . Chem. Phys. 41, 1051. CLEMENTI, E. (1962). J . Chem. Phys. 36, 33. CLEMENTI, E. (1963a). J. Chem. Phys. 38, 2780. CLEMENTI, E. (1963b). J . Chem. Phys. 39, 487. CLEMENTI, E. (1965). IBM J. Res. Develop. 9,2. Suppl. , and MCLEAN, A. D. (1962a). J. Chem. Phys. 36,45. , and MCLEAN,A. D. (1962b). J. Chem. Phys. 36,745. , and MCLEAN, A. D. (1963). J. Chem. Phys. 39, 323. DALGARNO, A. (1959). Proc. Roy. A251, 282. EBBING, D. D. (1962). J . Chem. Phys. 36, 1361. FOUGERE, P. F. (1965). D. Dissertation, Boston University (unpublished).

Hartmann and his co-workers (Hartmann, 1947; Hartmann and Gliemann, 1958, 1959; Hartmann and Grein, 1959) have studied CH5+, * In this section and the next, all results given will include the corrections made by later workers of errors in the original papers and with each reference the source of the correction will be found. , Y = 12s22px22py22pZzI. By taking hydrogenlike atomic orbitals with all exponents equal to the same value (2,) an equation for the energy of the eight electrons ( E ) in terms of 2, and the bond distances ( R ) results.

The results obtained are extremely good, as is shown by Table IV. A similar and very thorough numerical treatment has been given, by Cohen and Coulson (1961) and by Cohen (1962), for the ground and excited states of the hydrogen molecular ion. The purpose of these workers was not to find just a very accurate wave function, which anyway already existed, but rather to study the convergence properties of single-center expansions and to produce functions without the two major defects of expansions in Slater-type orbitals, namely, failure to reflect singularities (or cusps) at the nuclear positions and the introduction of a singularity at the center of expansion (this is, of course, no fault if the center is chosen on one of the nuclei).

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