By R. D. Levine (auth.), Joshua Jortner, Bernard Pullman (eds.)
Read or Download Tunneling: Proceedings of the Nineteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, May 5–8, 1986 PDF
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Additional info for Tunneling: Proceedings of the Nineteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, May 5–8, 1986
Example text
P. G. Truhlar, Ed. , 1984). P. P. Reinhardt, J. Chern. Phys. 70, 3812 (1979). P. Pajunen, Mol. Phys. 43, 753 (1981). B. K. W. Noid, Phys. Rev. Lett. 50, 579 (1983); Phys. Rev. W. K. B. Delos, Chern. Phys. Lett. K. W. Noid, Chern. Phys. P. Reinhardt and D. Farrelly, J. Phys. (Colloque) 43, C2-29 (1982). H. Miller, J. Chern. Phys. 70, 3214 (1979); 71, 2156 (1979); 72, 2272 (1980). L. S. R. Grant, Ann. Rev. Phys. Chern. 36, 277 (1985) . W. L. S. R. Grant, Chern. Phys. Lett. 120, 106 (1985). W. R. S.
Fig. 4a shows OC-SCF results for the isomerization tunneling probabilities of the n = 20 and n = 21 levels of HCN, and their variation with the stretching state. ~pecificity and the tunneling probability factor is seen to fall strongly with increasing initial excitation of the stretch mode. Very roughly, the tunneling rate decreases by almost an order of magnitude per each additional quantum of stretching excitation. The interpretation seems straightforward: The higher the stretching excitation, the larger is the average C-H separation.
T. P. Reinhardt, J. Chern~Phys. 77, 3595 (1982). E. Kellman, Chern. Phys. Lett. 111, 489 (1985); J. Chern. Phys. 83, 3843 (1985). C. Longuet-Higgins, Mol. Phys. 6, 445 (1963). R. Bunker, Molecular Symmetry a~d Spectroscopy (Academic, New York 1979) . G. S. Ezra, Symmetry Properties of Molecules (Springer-Verlag, 1982). J. Dalton, Mol. Phys. 11, 265 (1966). J. Dalton, J. Chern. Phys. 54, 4745 (1971). T. Hougen, J. Mol. Spec. 8~ 296 (1981); N. T. Hougen, J. Mol. Spec. 112, 384 (1985). B. G. Truhlar, J.