Physical Chemistry

New PDF release: Advances in Quantum Chemistry

Posted On February 23, 2018 at 9:08 am by / Comments Off on New PDF release: Advances in Quantum Chemistry

By J.R. Sabin (Eds.)

ISBN-10: 0120348489

ISBN-13: 9780120348480

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Ratner, J. Chem. , 1996, 104, 7296. [28] M. Kemp, A. Roitberg, V. Mujica, T. Wanta and M. A. Ratner, J. Phys. , 1996, 100, 8349. [29] S. Datta, W. D. Tian, S. H. Hong, R. Reifenberger, J. I. Henderson and C. P. Kubiak, Phys. Rev. , 1997, 79, 2530. [30] Y. Meir and N. S. Wingreen, Phys. Rev. , 1992, 68, 2512. [31] H. McConnell, J. Chem. , 1961, 35, 508. [32] M. A. Ratner, J. Phys. , 1990, 94, 4877. [33] An elementary but enlightening discussion is given by D. G. Truhlar and the authors in R. S. Berry, S.

Once the Green functions have been obtained, together with the self-energies, they allow calculation of the quantities of interest. ðEÞÞ; (11) 26 Z. Bihary and M. A. Ratner or, combining the expressions (3) and (4) and noting the definition of G, we can also write: AðEÞ Z Gr ðEÞGGa ðEÞ: (12) The diagonal elements of the spectral function yield the local DOS at the corresponding site, while their sum, the trace, yields the DOS: 1 ½AðEފii ; 2p (13) 1 Tr½AðEފ: 2p (14) Nði; EÞ Z NðEÞ Z The current transmitted through the junction is given as an integral of the flux of electrons at the source (or, equivalently, at the emitter) over different energies: e O O !

T. Helgaker, P. Jørgensen and J. Olsen, Molecular Electronic-Structure Theory, Wiley, New York, 2000. K. Raghavachari, G. W. Trucks, M. A. Pople and M. Head-Gordon, Chem. Phys. , 1989, 157, 479. T. html T. H. Dunning, J. Chem. , 1989, 90, 1007. R. A. Kendall, T. H. Dunning and R. J. Harrison, J. Chem. , 1992, 96, 6796. U. Hohm and K. Kerl, Mol. , 1990, 69, 803. W. F. Chan, G. Cooper, X. Guo and C. E. Brion, Phys. Rev. A, 1992, 45, 1420. C. E. Moore, Atomic Energy Levels as Derived from the Analysis of Optical Spectra, United States Department of Commerce, National Bureau of Standards, Circular 467.

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Advances in Quantum Chemistry by J.R. Sabin (Eds.)

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