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Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfaces
被引:17
作者:
Wang, Yimin
[1
]
Bowman, Joel M.
[1
]
机构:
[1] Emory Univ, Dept Chem, Cherry L Emerson Ctr Sci Computat, 1515 Pierce Dr, Atlanta, GA 30322 USA
基金:
美国国家科学基金会;
关键词:
SELF-CONSISTENT-FIELD;
ENERGY SURFACE;
WATER TRIMER;
VIBRATIONS;
MOLECULES;
CODE;
D O I:
10.1039/c6cp04329a
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:
Stimulated by new experiments from the Havenith group, we report IR spectra of the bend fundamentals of (H2O)(n=3,4,5), using anharmonic, coupled-mode VSCF/VCI calculations, done in a subspace of modes consisting of all the monomer bends plus the hydrogen-bonded OH stretches. Double-harmonic spectra are also reported. All calculations employ a faster version of the ab initio WHBB potential and also a more accurate representation of the dipole moment surface, reported previously. Comparisons at the harmonic level are made with previous high-level ab initio calculations, notably those of Howard and Tschumper and also with harmonic frequencies from the semi-empirical TTM3-F potential, which have been reported previously by Howard and Tschumper. The calculations provide energies and intensities of the hydrogen-bonded OH stretches and these are also presented and briefly discussed.
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页码:24057 / 24062
页数:6
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