Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
出版年份 2011 全文链接
标题
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 9, Pages 094509
出版商
AIP Publishing
发表日期
2011-03-05
DOI
10.1063/1.3554905
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters
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- Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface
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- A second generation distributed point polarizable water model
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- Problems with Some Current Water Models for Close Pair Interactions That Are Not Near the Minimum Energy
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- High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
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- Towards the complete understanding of water by a first-principles computational approach
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- Full-dimensional, ab initio potential energy and dipole moment surfaces for water
- (2009) Yimin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
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- CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
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- On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
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- New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2
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- Polarizable interaction potential for water from coupled cluster calculations. II. Applications to dimer spectra, virial coefficients, and simulations of liquid water
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- Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
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- An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules
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- Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers
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- An accurate analytic representation of the water pair potential
- (2008) Wojciech Cencek et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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