Dynamic interactions in hydrogen-bonded systems

被引：5
作者：
Wójcik, MJ [1 ]
机构：
[1] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2005年 / 735卷
关键词：
hydrogen bond; infrared spectra; vibrational interactions;
D O I：
10.1016/j.molstruc.2004.10.110
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A theoretical model is presented for the X-H/X-D stretching vibrations in weak and moderately strong hydrogen-bonded systems. The model is based on vibronic-type couplings between high and low frequency modes in hydrogen bridges and Davydov interactions- It allows calculation of energy and intensity distributions in the infrared spectra of hydrogen-bonded systems. The effect of deuterium/hydrogen substitution on the spectra and the temperature effect are explained. Comparison between experimental and theoretical spectra is presented for several systems with hydrogen bonds, crystalline, liquid and gaseous. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：225 / 234
页数：10
相关论文
共 31 条
[1]  
[Anonymous], DOKL PHYS CHEM
[2]  
[Anonymous], THEORETICAL TREATMEN
[3]   Theoretical modeling of infrared spectra of aspirin and its deuterated derivative [J].
Boczar, M ;
Wójcik, MJ ;
Szczeponek, K ;
Jamróz, D ;
Zieba, A ;
Kawalek, B .
CHEMICAL PHYSICS, 2003, 286 (01) :63-79
[4]   Theoretical modeling of infrared spectra of salicylaldehyde and its deuterated derivatives [J].
Boczar, M ;
Wójcik, MJ ;
Szczeponek, K ;
Jamróz, D ;
Ikeda, S .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (02) :689-698
[5]   INFRARED SPECTRA OF MOLECULES WITH HYDROGEN BONDS [J].
BRATOZ, S ;
HADZI, D .
JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (05) :991-997
[6]   IR spectral density of weak H-bonded complexes involving damped Fermi resonances. II. Numerical experiments and physical discussion [J].
Chamma, D ;
Henri-Rousseau, O .
CHEMICAL PHYSICS, 1998, 229 (01) :51-73
[7]  
Flakus H. T., 1993, J MOL STRUC-THEOCHEM, V285, P281
[8]   Strong-coupling mechanism for interpretation of the IR spectra of the hydrogen bonded imidazole crystal [J].
Flakus, HR ;
Bryk, A .
JOURNAL OF MOLECULAR STRUCTURE, 1995, 372 (2-3) :215-227
[9]   Vibronic model for H/D isotopic self-organization effects in centrosymmetric dimers of hydrogen bonds [J].
Flakus, HT .
JOURNAL OF MOLECULAR STRUCTURE, 2003, 646 (1-3) :15-23
[10]  
Hadzi D., 1959, HYDROGEN BONDING
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