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Density functional study of HO(H 2 O) n ( n = 1–3) clusters
Author(s) -
Dong XiuLi,
Zhou ZhengYu,
Tian LaiJin,
Zhao Gang
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20415
Subject(s) - thermochemistry , basis set , chemistry , hydrogen bond , density functional theory , quantum chemical , computational chemistry , hydrogen , infrared , quantum chemistry , atomic physics , crystallography , molecule , physics , quantum mechanics , crystal structure , organic chemistry , supramolecular chemistry
The hydrogen bonding complexes HO(H 2 O) n ( n = 1–3) were completely investigated in the present study using DFT and MP2 methods at varied basis set levels from 6‐31++G(d,p) to 6‐311++G(2d,2p). For n = 1 two, for n = 2 two, and for n = 3 five reasonable geometries are considered. The optimized geometric parameters and interaction energies for various complexes at different levels are estimated. The infrared spectrum frequencies and IR intensities of the most stable structures are reported. Finally, thermochemistry studies are also carried out. The results indicate that the formation and the number of hydrogen bonding have played an important role in the structures and relative stabilities of different complexes. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005