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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Extra info for Tunneling: Proceedings of the Nineteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry Held in Jerusalem, Israel, May 5–8, 1986
7). As shown in parts (b) and (c) of Fig. 4, both the height and width of the effective barrier for tunneling contained in Vm (1']) increase rapidly as m increases. 36 R. B. GERBER ET AL. 4. TnSCF APPROXIMATION FOR TUNNELING RATES It is obviously desirable to extend the SCF treatment of tunneling also to systems where energy transfer between the modes occurs on a timescale comparable with the tunneling process and can effect the latter. This can be done by applying the time-dependent selfconsistent field (TDSCF) approximation to tunneling in polyatomic systems.
It is concluded that the meanfield methods are powerful quantitative tools for calculations of tunneling in systems of several interacting modes 1. INTRODCCTIOi\ Tunneling isomerizatJ(ln III molecules is interesting from a fundamental point of view as an inherently quantull,-Illel'hallical unimolecular reaction proce~, \luch of the availahle theoretical knol-\ ledge nn unl molecular reaction dynamic, wa, demcd· fmm classical trajectory studies, I-\hich are obviously inapplicable to tunneling Rlgnr()u~ quantull1mechanical calculations of such reaction processes are, hOlAever, extremel) difficult and feasible at present only for some very simple systems.
In the case of HCN in the tunneling regime, energy transfer between the stretching and bending modes can be improved because of the absence of resonances or near-resonances between degrees of freedom involved. 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.