Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.
about
On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.Gas-phase infrared spectra of three compounds of astrochemical interest: vinyl, allenyl, and propargyl isocyanides.Resolving the anomalous infrared spectrum of the MeCN-HCl molecular cluster using ab initio molecular dynamics.Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H2O)n, n = 2-6, and several hexamer local minima at the CCSD(T) level of theory.Electrical anharmonicity in hydrogen bonded systems: complete interpretation of the IR spectra of the Cl-H[combining right harpoon above] stretching band in the gaseous (CH3)2OHCl complex.Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.Coupled-monomers in molecular assemblies: theory and application to the water tetramer, pentamer, and ring hexamer.
P2860
Q33637741-56D09F94-3066-40E5-A12A-FEBF6A1E991CQ41627501-33BFED80-AD3C-453B-B25C-D29AEA81C425Q44346133-6F52DEDB-E4EA-407B-A019-4FEEFEF0EAB5Q46275814-3BE4881D-1F17-4A9E-977A-E23684B67D82Q48263297-E7BDAA71-3709-4AA1-B1A2-9981E4252B40Q51576382-F2F2CB19-BCAB-450B-ABCD-B8D20643D0FFQ51602790-62D4D93C-AF55-454C-AA77-ECF8ED74ACD8
P2860
Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.
description
2010 nî lūn-bûn
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2010年の論文
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2010年学术文章
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2010年学术文章
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2010年学术文章
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2010年学术文章
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2010年学术文章
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name
Calculation of IR frequencies ...... ation to small water clusters.
@en
Calculation of IR frequencies ...... ation to small water clusters.
@nl
type
label
Calculation of IR frequencies ...... ation to small water clusters.
@en
Calculation of IR frequencies ...... ation to small water clusters.
@nl
prefLabel
Calculation of IR frequencies ...... ation to small water clusters.
@en
Calculation of IR frequencies ...... ation to small water clusters.
@nl
P2093
P2860
P356
P1476
Calculation of IR frequencies ...... ation to small water clusters.
@en
P2093
P2860
P304
P356
10.1063/1.3457482
P407
P577
2010-07-01T00:00:00Z