Advances in Chemical Physics Vol. 121 by Ilya Prigogine, Stuart A. Rice

By Ilya Prigogine, Stuart A. Rice

The Advances in Chemical Physics sequence presents the chemical physics box with a discussion board for severe, authoritative reviews of advances in each region of the self-discipline. quantity 121 comprises the most recent learn on polymer melts at good surfaces, infrared lineshapes of vulnerable hydrogen bonds, ab initio quantum molecular dynamics, and plenty of different topics.

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H " " h À1 n¼0 n¼0 2p Sn ð3:50Þ ¼ 2 jTfi j2 eÀS n! " h o " where n ¼ oif =" o. Applying the method of steepest descent (or saddle-point method) to Eq. f 1 ¼ 2 jTfi j2 h " sffiffiffiffiffiffiffiffiffiffi !  2p ÀS oif oif À1 ln e exp À " " oif o o S" o ð3:51Þ This is usually called the energy gap law expression and can be obtained from Eq. 50) by using the Stirling formula for n!. 51) is often used by Mataga and his co-workers. See, for example, Ref. 76 and the citations therein. 32 s. h. lin et al. f 1 X 2p ðS" nÞm ½Sð" n þ 1ފm þ À ¼ 2 jTfi j2 o Á m!

Phe-a RC at various temperatures. Figure 9 compares the experimental absorption spectra at various temperatures with the corresponding calculated absorption spectra using the delocalized model with the thermal expansion model. One can see good agreement between the experimental and theoretical spectra at all temperatures. ; and (3) the delocalized model. Table V lists the calculated results as a function of temperature. The anisotropy values for rðe1 ; e2 Þ at 295 K are found to be quite different between the dimer and delocalized models.

Linear susceptibility wðoÞ is defined by ~ PðoÞ ¼ wðoÞ~ EðoÞ; ~ PðÀoÞ ¼ wðÀoÞ~ EðÀoÞ ð4:32Þ 48 s. h. lin et al. where ~ PðoÞ ¼ ~ Pà ðÀoÞ. Writing wðoÞ as wðoÞ ¼ w0 ðoÞ þ iw00 ðoÞ ð4:33Þ Q ¼ 2oiw00 ðoÞj~ EðoÞj2 ð4:34Þ we obtain That is, Q is related only to the imaginary part of wðoÞ. From the above discussion we can see that the central problem here is the calculation of ~ P, which ^ by is related to r ~ P ¼~ mab rba þ rab~ mba ¼ ~ mab rba þ cc ð4:35Þ ^ is determined by solving the stochastic Liouville equation r d^ r i ^ i ^ ^r ^Š À À^ ^Š À ½V; ¼ À ½H r 0; r dt h " h " ð4:36Þ drba i ¼ Àðioba þ gba Þrba þ Vba ðrbb À raa Þ "h dt ð4:37Þ mba Á ½~ EðoÞeÀito þ ~ EðÀoÞeito Š Vba ¼ À~ ð4:38Þ rba ðtÞ ¼ rba ðoÞeÀito ð4:39Þ or where In RWA, we set that is, the term like rba ðÀoÞeito has been neglected, to obtain drba ðoÞ i ¼ À½iðoba À oÞ þ gba Šrba ðoÞ þ ~ EðoÞðraa À rbb Þ m Á~ dt h ba " ð4:40Þ Applying the steady-state approximation to Eq.

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