QTPIE:: Charge transfer with polarization current equalization.: A fluctuating charge model with correct asymptotics

被引:154
作者
Chen, Jiahao
Martinez, Todd J.
机构
[1] Univ Illinois, Frederick Seitz Mat Res Lab, Dept Chem, Urbana, IL 61801 USA
[2] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA
关键词
D O I
10.1016/j.cplett.2007.02.065
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these models behave incorrectly when bonds are broken, making it difficult to use them in the context of reactive force fields. We develop a new method for describing charge flow in molecules - QTPIE. The QTPIE method is based on charge transfer variables (as opposed to atomic charges) and correctly treats asymptotic behavior near dissociation. It is also able to provide a realistic description of in-plane polarizabilities. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码:315 / 320
页数:6
相关论文
共 30 条
[1]   Parametrizing a polarizable force field from ab initio data.: I.: The fluctuating point charge model [J].
Banks, JL ;
Kaminski, GA ;
Zhou, RH ;
Mainz, DT ;
Berne, BJ ;
Friesner, RA .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (02) :741-754
[2]  
BERGMANN D, 1987, STRUCT BOND, V66, P145
[3]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[4]   Electrical response in chemical potential equalization schemes [J].
Chelli, R ;
Procacci, P ;
Righini, R ;
Califano, S .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (18) :8569-8575
[5]   ELECTRON FLOW AND ELECTRONEGATIVITY EQUALIZATION IN THE PROCESS OF BOND FORMATION [J].
CIOSLOWSKI, J ;
STEFANOV, BB .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07) :5151-5162
[7]   ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY - A RAPID ACCESS TO ATOMIC CHARGES [J].
GASTEIGER, J ;
MARSILI, M .
TETRAHEDRON, 1980, 36 (22) :3219-3228
[8]   Improvement of semiempirical response properties with charge-dependent response density [J].
Giese, TJ ;
York, DM .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (16)
[9]  
Golub G. H., 1996, MATRIX COMPUTATIONS
[10]   Polarizable force fields [J].
Halgren, TA ;
Damm, W .
CURRENT OPINION IN STRUCTURAL BIOLOGY, 2001, 11 (02) :236-242