Yoshimine

PS. Bagus, B. Liu, A.D. MeLean and M. Yoshimine, " Applieation of wave meehanies to the electronie strueture of molecules through configuration interaction" in Wave Mechanics the First Fifty Years. Butterworth. London, 1973. 

For the dipole moment, the polarity has not been measured experimentally. The sense found is the same as that of McLean and Yoshimine [17] and the agreement between observation and the MR SD-CI result leaves little doubt on the correctness of this sense. 

Oishi K, Hayano M, Yoshimine H, et al. Expression of chemokine receptors on CD4+ T cells in peripheral blood from HIV-infected individuals in Uganda. J Interferon Cytokine Res 2000 20(6) 597-602. 

Figure 1. Energetic ordering of vinylcarbene conformers and electronic states according to the MRCI/DZP//MCSCF/4-31G computations of Yoshimine et al.47...

Naito, M., Yamada, K., Hayashi, T., Asai, K., Yoshimine, N., Iguchi, A., 1994, Comparative toxicity of oxidatively modified low-density hpoprotein and lysophosphahdylchohne in cultured vascular endothehal cells, Lfeart Vessels 9 183-187. 

McLean, A. D. and Yoshimine, M., Tables of Linear Molecule fVave Functions, I.B.M. Corp., San Jose, CA (1967). 

One of the reasons for the preparation of the present article were the following statements made by Kaufman, Wharton, and Klemperer which seem to require clarification SrO has the largest percent ionic character, pijer [0.97 according to Table III in Ref. 8] yet observed for any diatomic molecule (see Abstract) Yoshimine s calculation predicts [for the BeO molecule] a dipole moment of 7.29 D and 114% ionic character (p. 952). 

The full details of the quantum-mechanical computation to obtain the pair potential are available in O. Matsuoka, M. Yoshimine, and E. 

Clementi, J. Chem. Phys., 64, 1351 (1976) the full details of the computed X-ray diffraction intensity are available in G. C. Lie, M. Yoshimine, and E. Clementi, J. Chem. Phys., 64, 2314 (1976). The previous computations by Stillinger and Rahman did not use a quantum-mechanically derived potential, but an empirical potential. Present quantum-mechanical techniques, if properly used, can yield remarkably accurate potentials. This fact is not fully appreciated by a large number of chemists, possibly discouraged by the rather large amount of poor theoretical chemistry computations currently in the literature. It is notable that the repulsive part of a potential can be inferred from experiments, in general, with poor accuracy. 

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