Work

Estimating and modeling charge transfer from the SAPT induction energy

Year: 2017

Type: article

Abstract: Recent studies using quantum mechanics energy decomposition methods, for example, SAPT and ALMO, have revealed that the charge transfer energy may play an important role in short ranged inter-molecular interactions, and have a different distance dependence comparing with the polarization energy. However, the charge transfer energy component has been ignored in most current polarizable or non-polarizable force fields. In this work, first, we proposed an empirical decomposition of SAPT induction energy into charge transfer and polarization energy that mimics the regularized SAPT method (ED-SAPT). This empirical decomposition is free of the divergence issue, hence providing a good reference for force field development. Then, we further extended this concept in the context of AMOEBA polarizable force field, proposed a consistent approach to treat the charge transfer phenomenon. Current results show a promising application of this charge transfer model in future force field development. © 2017 Wiley Periodicals, Inc.

Source: Journal of Computational Chemistry

DOI: 10.1002/jcc.24864

Authors: Shi Deng, Qiantao Wang, Pengyu Ren

Institutions: Sichuan University, West China Hospital of Sichuan University, The University of Texas at Austin

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Department of Science and Technology of Sichuan Province, National Institutes of Health, National Institute of General Medical Sciences

Awards: G1774081732, G5363805725, G5748168713, G9000217152, G9000230098