Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
作者： C. J. Burnham , S. S. Xantheas
DOI: 10.1063/1.1447904
关键词: Dipole 、 Ab initio 、 Geometry 、 Basis set 、 Polarizability 、 Atom 、 Molecular geometry 、 Binding energy 、 Atomic physics 、 Chemistry 、 Ab initio quantum chemistry methods
摘要: … energies, the corresponding results with the TTM2-R and the linear DMS model TTM2-FL are also included in this table. The per hydrogen bond binding energy for the TTM2-F … energies …
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researchgate.net 参考文章(36)
W. F. Kuhs, M. S. Lehmann, The structure of the ice Ih by neutron diffraction The Journal of Physical Chemistry. ,vol. 87, pp. 4312- 4313 ,(1983) , 10.1021/J100244A063
Willis H. Flygare, Molecular structure and dynamics ,(1978)
Francesco Sciortino, Giorgina Corongiu, Structure and dynamics in hexagonal ice : a molecular dynamics simulation with an ab initio polarizable and flexible potential Journal of Chemical Physics. ,vol. 98, pp. 5694- 5700 ,(1993) , 10.1063/1.464884
J.R. Reimers, R.O. Watts, The structure and vibrational spectra of small clusters of water molecules Chemical Physics. ,vol. 85, pp. 83- 112 ,(1984) , 10.1016/S0301-0104(84)85175-7
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, Roger W. Impey, Michael L. Klein, Comparison of simple potential functions for simulating liquid water The Journal of Chemical Physics. ,vol. 79, pp. 926- 935 ,(1983) , 10.1063/1.445869
F. H. Stillinger, A. Rahman, Revised central force potentials for water The Journal of Chemical Physics. ,vol. 68, pp. 666- 670 ,(1978) , 10.1063/1.435738
David W. Schwenke, Variational Calculations of Rovibrational Energy Levels and Transition Intensities for Tetratomic Molecules The Journal of Physical Chemistry. ,vol. 100, pp. 2867- 2884 ,(1996) , 10.1021/JP9525447
Giorgina Corongiu, Molecular dynamics simulation for liquid water using a polarizable and flexible potential International Journal of Quantum Chemistry. ,vol. 42, pp. 1209- 1235 ,(1992) , 10.1002/QUA.560420509
J. Paul Devlin, Hugh H. Richardson, FT-IR investigation of proton transfer in irradiated ice at 90 K in the absence of mobile bjerrum defects Journal of Chemical Physics. ,vol. 81, pp. 3250- 3255 ,(1984) , 10.1063/1.448034
Harry Partridge, David W. Schwenke, The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data Journal of Chemical Physics. ,vol. 106, pp. 4618- 4639 ,(1997) , 10.1063/1.473987