MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

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http://www.wikidata.org/entity/Q51622626
Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimerOn the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.Automatic computer procedure for generating exact and analytical kinetic energy operators based on the polyspherical approach: general formulation and removal of singularities.Vinylphosphine-borane: synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations.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.Optimized coordinates for anharmonic vibrational structure theories.An adiabatic model for calculating overtone spectra of dimers such as (H(2)O)(2).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.Calculation of IR frequencies and intensities in electrical and mechanical anharmonicity approximations: application to small water clusters.Efficient global representations of potential energy functions: trajectory calculations of bimolecular gas-phase reactions by multiconfiguration molecular mechanics.
P2860

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

Item
http://www.wikidata.org/entity/Q51622626
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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2008年学术文章
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name
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@en
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@nl
type
label
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@en
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@nl
prefLabel
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@en
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698
P356
P1433
P1476
MULTIMODE quantum calculations ...... sed potential energy surfaces.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P5875
P698