By Ilya Prigogine, Stuart A. Rice
The Advances in Chemical Physics sequence offers the chemical physics box with a discussion board for severe, authoritative reviews of advances in each zone of the self-discipline. quantity 121 comprises the newest learn on polymer melts at sturdy surfaces, infrared lineshapes of susceptible hydrogen bonds, ab initio quantum molecular dynamics, and plenty of different matters.
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Extra info for Advances in Chemical Physics Vol. 121
F ¼ 2p X X 0 ^ SO Pi jhÂf 0 Èf jH jÈi Âi ij2 dðEf 0 À Ei Þ "h 0 ð3:79Þ When we use the Condon approximation, Eq. f ¼ XX 2p 0 ^ SO jhÈf jH jÈi ij2 Pi jhÂf 0 jÂi ij2 dðEf 0 À Ei Þ "h 0 ð3:80Þ For the displaced oscillator case, Eq. f 1 0 ^ SO ¼ 2 jhÈf jH jÈi ij2 h " Àitoj À" nj e ð1 À1 À ð" nj þ 1Þe dt exp itofi À itoj ! 81) is similar to that in electron and energy transfer processes. For the intersystem crossing T1 $ S1 , the electronic coupling matrix element 0 ^ SO jS1 i often vanishes.
In this section we shall show that the damping operator results from the interaction between the system and heat bath. Next we shall consider the case ^ ¼H ^s þ H ^b þ H ^0 H ð4:45Þ ^ 0 denotes the interaction between the system and heat bath. We shall where H ^, attempt to derive the equation of motion for the density matrix of the system s reduced density matrix, by starting from d^ r i ^ ^ ¼ À ½H; r dt h " ð4:46Þ For this purpose we introduce smn ¼ X rma;na ð4:47Þ a where ðm; nÞ describes the system while ða; bÞ describes the bath.
Substituting Eq. 100) into Eq. f ! 2p jAD j2 X X 2 ¼ Pi jhÂf 0 j~ mDDÃ jÂi ij h e2 R6AD 0 " D ! XX Â Pi jhÂf 0 j~ mAAÃ jÂi ij2 dðEf 0 À Ei Þ 0 ð3:101Þ A The absorption coefﬁcient aif ðoÞ can be expressed as aif ðoÞ ¼ 4p2 o X X Pi jhÂf 0 j~ mfi jÂi ij2 dðof 0 ; i À oÞ 3"haa c 0 ð3:102Þ where aa is a function of refraction index introduced to correct the medium effect. 102) can be rewritten as aif ðoÞ ¼ 2po 3" haa c ð1 À1 dteÀito XX Pi jhÂf 0 j~ mfi jÂi ij2 eitof 0 ; i ð3:103Þ 0 or ð1 À1 0 eit o aif ðoÞ do 4p2 X X 4p2 0 FðtÞ ¼ Pi jhÂf 0 j~ mfi jÂi ij2 eit of 0 ; i ¼ 3" haa c 0 3"haa c o ð3:104Þ 42 s.
Advances in Chemical Physics Vol. 121 by Ilya Prigogine, Stuart A. Rice