作者
Noureddine Issaoui, Najeh Rekik, Brahim Oujia, Marek J Wójcik
发表日期
2010/11/15
期刊
International Journal of Quantum Chemistry
卷号
110
期号
14
页码范围
2583-2602
出版商
Wiley Subscription Services, Inc., A Wiley Company
简介
In this article, we extend a previous work toward presenting a theoretical study of the effects of Fermi resonances and the fundamental anharmonic coupling parameter α between the high‐frequency mode and the H‐bond bridge. The model incorporates (i) both intrinsic anharmonicities of the fast mode (double well potential) and the H‐bond Bridge (Morse potential),(ii) strong anharmonic coupling theory,(iii) Fermi resonances by the aid of an anharmonic coupling between the fast mode and one or several harmonic bending modes,(iv) quadratic modulation of both the angular frequency and the equilibrium position of the X ⃗H… Y stretching mode on the intermonomer ⃗X H… ⃗Y motions, and (v) the quantum direct (fast and bending modes) and indirect dampings (slow mode). The IR spectral density is obtained by Fourier transform of the autocorrelation function of the transition dipole moment operator of the X …
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