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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27032
|2 doi
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|a pubmed24n1164.xml
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|a (DE-627)NLM349220476
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|a (NLM)36408852
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|a DE-627
|b ger
|c DE-627
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|a eng
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| 100 |
1 |
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|a Li, Xiao-Lei
|e verfasserin
|4 aut
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|a A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters
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|c 2023
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 24.01.2023
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|a Date Revised 01.02.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2022 Wiley Periodicals LLC.
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|a The ability to accurately and rapidly evaluate the intermolecular many-body polarization effect of the water system is very important for computer simulations of biomolecule in aqueous. In this paper, a scheme is proposed based on the polarizable dipole-dipole interaction model and used to rapidly estimate the intermolecular many-body polarization effect in water clusters. We use a bond-dipole-based polarization function to evaluate the polarization energy. We regard two OH bonds of a water molecule as two bond-dipoles and set the permanent OH bond-dipole moment of a water molecule to be 1.51 Debye. We estimate the induced OH bond-dipole moment via a simple formula in which only one correction factor is needed. This scheme is then applied to tens of water clusters to calculate the three- and four-body interaction energies. The three-body interaction energies of 93 water clusters produced by our scheme are compared with those produced by the counterpoise-corrected CCSD(T)/aug-cc-pVDZ, MP2/aug-cc-pVDZ, M06-2X/jul-cc-pVTZ methods, by the AMOEBApro13, iAMOEBA, AMOEBA+, AMOEBA+(CF) methods, and by the MB-pol method. The four-body interaction energies of 47 water clusters yielded by our scheme are compared with those yielded by the counterpoise-corrected MP2/aug-cc-pVDZ and M06-2X/ jul-cc-pVTZ methods, by the AMOEBApro13, AMOEBA+, AMOEBA+(CF) methods, and by the MB-pol method. The comparison results show that the scheme proposed in this paper can reproduce the counterpoise-corrected CCSD(T)/aug-cc-pVDZ three-body interaction energies and reproduce the counterpoise-corrected MP2/aug-cc-pVDZ four-body interaction energies both accurately and efficiently. We anticipate the scheme proposed here can be useful for computer simulations of liquid water and aqueous solutions
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|a Journal Article
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|a Water
|2 NLM
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|a 059QF0KO0R
|2 NLM
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| 700 |
1 |
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|a Li, Chao-Ming
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zhu, Jia-Yi
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zhou, Zhan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hao, Qiang
|e verfasserin
|4 aut
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| 700 |
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|a Wang, Chang-Sheng
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 5 vom: 15. Feb., Seite 677-686
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:44
|g year:2023
|g number:5
|g day:15
|g month:02
|g pages:677-686
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|u http://dx.doi.org/10.1002/jcc.27032
|3 Volltext
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