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 serious, authoritative reviews of advances in each region of the self-discipline. quantity 121 comprises the most recent learn on polymer melts at reliable surfaces, infrared lineshapes of vulnerable hydrogen bonds, ab initio quantum molecular dynamics, and plenty of different matters.

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45) to Eq. 41) yields ~  U þ HU ¼ H ~0 þ V ~ H 0 "þ a 0 0 B 0 "À 0 a ~0 ¼ B H B @ 0 0 a3 0 and 0 0 B 0 ~ ¼B V B @ b23 sin y b14 cos y 0 0 0 0 0 1 C C C A ð2:47Þ ð2:48aÞ a4 1 0 b23 sin y b14 cos y 0 b23 cos y Àb14 sin y C C C A b23 cos y 0 b34 Àb14 sin y b34 0 ð2:48bÞ 18 s. h. lin et al. The dimer basis set can be expressed as jPþ i ¼ cos yjw1 i þ sin yjw2 i jPÀ i ¼ sin yjw1 i À cos yjw2 i ð2:49aÞ ð2:49bÞ jB3 i ¼ jw3 i ð2:49cÞ and jB4 i ¼ jw4 i ð2:49dÞ In this case, the intensity ratio of the excitonic transitions becomes j~ mPþ g j2 2 j~ mPÀ g j ¼ 1 þ 2 cos ysin y cos yB1 B2 1 À 2 cos ysin y cos yB1 B2 ð2:50Þ Note that in the dimer model the absorption intensity depends on Á and b.

54) can provide a reference in comparing models. As mentioned in the previous section, the temperature-dependent absorption spectra of RCs are very important for the understanding of the molecular properties such as the electronic configurations, vibrational contributions, and transition moment relations of the Bchls in RCs. However, only in the R26. Phe-a mutant case have absorption spectra at various temperatures so far been available. Although the absorption spectra of the WT and R26 mutant RCs are available at a few temperatures like 1 K, 4 K, 77 K, and 298 K, the analyzed results are not so consistent (see Table III).

Moreover, we set a3 and a4 PÀ bands, thus we set the a À1 values as 12,403 cm and 12,500 cmÀ1 . The values of b13 , b24 , and b34 can be adopted from the literature, and they are given by 20 cmÀ1, 30 cmÀ1 , and 10 cmÀ1 , respectively. Note that we assume that b13 , b24 , and b34 values are independent of temperature. This assumption is reasonable because the distances of B1 À B3 , B2 À B4 and B3 À B4 are much larger than that of B1 À B2 so that distance changes due to thermal expansion should be ignored.

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