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检索条件"机构=Molecular Modeling and Simulation Laboratory"
39 条 记 录,以下是1-10 订阅
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AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)(N), N=1-6 .3. COMPARISON OF DENSITY-FUNCTIONAL WITH MP2 RESULTS
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JOURNAL OF CHEMICAL PHYSICS 1995年 第11期102卷 4505-4517页
作者: XANTHEAS, SS Theory Modeling and Simulation Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland Washington 99352
The optimal structures and harmonic vibrational frequencies of ring water clusters (H2O)n, n=1–6 are computed using density functional theory (DFT). The exchange functionals of Slater (S), Becke (B), the correlation ... 详细信息
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AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)N, N = 1-6 .1. OPTIMAL STRUCTURES AND VIBRATIONAL-SPECTRA
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JOURNAL OF CHEMICAL PHYSICS 1993年 第11期99卷 8774-8792页
作者: XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland Washington 99352
The optimal structures and harmonic vibrational frequencies of cyclic water clusters, (H2O)n, have been determined at the Hartree-Fock (for n = 2-6) and second order perturbation theory (for n = 2-4) levels of theory ... 详细信息
来源: 评论
Critical study of fluoride water interactions
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JOURNAL OF PHYSICAL CHEMISTRY 1996年 第10期100卷 3989-3995页
作者: Xantheas, SS Dang, LX Theory Modeling and Simulation Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland Washington 99352
A new parametrization of the fluoride-water interaction within a polarizable water model is presented. Because of the absence of accurate experimental data for the enthalpy of formation of the F-(H2O) cluster, the res... 详细信息
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THEORETICAL-STUDIES OF SULFUROUS SPECIES OF IMPORTANCE IN ATMOSPHERIC CHEMISTRY .1. CHARACTERIZATION OF THE HSO AND SOH ISOMERS
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JOURNAL OF PHYSICAL CHEMISTRY 1993年 第25期97卷 6616-6627页
作者: XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland WA 99352 United States
The molecular structures, relative energies, and vibrational frequencies of the two stable isomers formed by the addition of (H(S))-S-2 to SO(X3SIGMA-), namely, HSO and SOH, are computed using multiconfiguration wave ...
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COMPUTER-simulationS OF NACL ASSOCIATION IN POLARIZABLE WATER
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JOURNAL OF CHEMICAL PHYSICS 1994年 第5期100卷 3757-3766页
作者: SMITH, DE DANG, LX Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland Washington 99352
Classical molecular dynamics computer simulations have been used to investigate the thermodynamics and kinetics of sodium chloride association in polarizable water. The simulations make use of the three-site polarizab... 详细信息
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STRUCTURES AND ENERGETICS OF F-(H2O)(N), N=1-3, CLUSTERS FROM AB-INITIO CALCULATIONS
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JOURNAL OF PHYSICAL CHEMISTRY 1994年 第51期98卷 13489-13497页
作者: XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland WA 99352 United States
We have computed the optimal structures and harmonic vibrational frequencies of the F-(H2O)(n), n = 1-3, clusters at the MP2 level of theory. For the n = 2 and 3 cases, the minimum-energy configurations correspond to ...
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AB-INITIO STUDIES OF CYCLIC WATER CLUSTERS (H2O)(N), N=1-6 .2. ANALYSIS OF MANY-BODY INTERACTIONS
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JOURNAL OF CHEMICAL PHYSICS 1994年 第10期100卷 7523-7534页
作者: XANTHEAS, SS Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratorya) Richland Washington 99352
The magnitudes of the two- through six-body energy terms and their contribution to the interaction energy of small ring water clusters (n=2-6) are computed at the Hartree-Fock (HF) and, second-through fourth-order man... 详细信息
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THEORETICAL ESTIMATE OF THE ENTHALPY OF FORMATION OF HSO AND THE HSO SOH ISOMERIZATION ENERGY
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JOURNAL OF PHYSICAL CHEMISTRY 1993年 第1期97卷 18-19页
作者: XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland WA 99352 United States
The enthalpy of formation of HSO is estimated to be -5.4 +/- 1.3 kcal/mol through a series of multireference configuration interaction (MR-CI) calculations that systematically expand the orbital basis set. The estimat...
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STRUCTURES OF ANION WATER CLUSTERS - H-(H2O)N, N = 1-3
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JOURNAL OF PHYSICAL CHEMISTRY 1992年 第19期96卷 7505-7506页
作者: XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratory Richland WA 99352 United States
The structures of hydride ion-water clusters with up to three water molecules have been computed using accurate ab initio techniques. The water molecules are not distributed symmetrically around the anion. Rather, the...
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THE STRUCTURE OF THE WATER TRIMER FROM ABINITIO CALCULATIONS
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JOURNAL OF CHEMICAL PHYSICS 1993年 第10期98卷 8037-8040页
作者: XANTHEAS, SS DUNNING, TH Theory Modeling and Simulation Molecular Science Research Center Pacific Northwest Laboratorya) Richland Washington 99352
The first fully optimized structure of the water trimer at the MP2 level of theory is reported. It corresponds to a cyclic chiral structure in which all O-O separations are equal to 2.80 angstrom, the O(alpha)H ... O(... 详细信息
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