Get Multi-Component Molecular Orbital Theory PDF

By Taro Udagawa

ISBN-10: 1607419122

ISBN-13: 9781607419129

This ebook offers the multi-component first-principles tools that may take account of the quantum impression of sunshine debris reminiscent of proton and positron, in addition to electron. specifically, the authors introduce their multi-component molecular orbital (MC_MO) tools and multi-component 'hybrid kind' density useful idea (MC_DFT). utilizing those multi-component approach, the authors can examine many chemical phenomena, H/D isotope influence, positronic structures, and so forth. The authors convey a few examples of MC_MO and MC_DFT works.

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54 Taro Udagawa and Masanori Tachikawa [70] H. Iikura, T. Tsuneda, T. Yanai, K. Hirao, J. Chem. , 115 (2001) 3540. [71] M. Kamiya, T. Tsuneda, K. Hirao, J. Chem. Phys. 117 (2002) 6010. [72] T. Sato, T. Tsuneda, K. Hirao, Mol. Phys. 103 (2005) 1151. [73] J. F. Capitani, R. F. Nalewajski, R. G. , J. Chem. , 76 (1982) 568. [74] P. C. Jain, R. M. Singru, K. P. Gopinathan, Eds. Positron Annihilation (World Scientific, Singapore, 1985). [75] J. M. Humberston, E. A. G. Armous, Eds, Atomic Physics with Positrons, NATO ASI Series Vol.

Application of the Multi-Component Methods 35 The energy derivatives with respect to the GTF exponents have been evaluated in the scale of their natural logarithms. Individual exponent optimization is carried out for p and p GTFs, and a single exponent for d-type GTFs. To avoid the redundancy problem of the basis functions, the GTF center for electronic s-type GTFs on each side is assumed to have identical values through the optimization, and also for electronic p-type GTFs. Since all variational parameters are optimized in multi-dimensional energy hypersurface, possible problems of redundancy or multiple energy minima are checked by using different initial conditions for the GTF exponent; the same results are obtained in most cases.

1 (1933) 687. Y. Yamaguchi, Y. Osamura, J. D. Goddard, H. F. Schaefer III, A New dimension to quantum chemistry: analytic derivative methods in ab initio molecular electronic structure theory, Oxford University Press, Oxford (1994). T. Udagawa, M. Tachikawa, J. Chem. , 125 (2006) 244105. P. Hohenberg, W. Kohn, Phys. Rev. B, 136 (1964) 864. W. Kohn, L. J. Sham, Phys. Rev. A, 140 (1965) 1133. A. D. Becke, J. Chem. , 98 (1993) 1372. A. D. Becke, J. Chem. , 98 (1993) 5648. J. P. Perdew, K. Burke, M.

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Multi-Component Molecular Orbital Theory by Taro Udagawa

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