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	Free energy decomposition analysis of bonding and nonbonding interactions in solution
	Su, Peifeng ; Su PF(苏培峰) ; Liu, Hui ; Wu, Wei ; Wu W(吴伟)
	2012-07-21
关键词	POLARIZABLE CONTINUUM MODEL INTERMOLECULAR INTERACTIONS MOLECULAR-INTERACTIONS ANALYTICAL DERIVATIVES GEOMETRY OPTIMIZATION SOLVATION MODELS 2ND DERIVATIVES COMPLEXES FIELD GRADIENTS
英文摘要	A free energy decomposition analysis algorithm for bonding and nonbonding interactions in various solvated environments, named energy decomposition analysis-polarizable continuum model (EDA-PCM), is implemented based on the localized molecular orbital-energy decomposition analysis (LMO-EDA) method, which is recently developed for interaction analysis in gas phase [P. F. Su and H. Li, J. Chem. Phys. 130, 074109 (2009)]. For single determinant wave functions, the EDA-PCM method divides the interaction energy into electrostatic, exchange, repulsion, polarization, desolvation, and dispersion terms. In the EDA-PCM scheme, the homogeneous solvated environment can be treated by the integral equation formulation of PCM (IEFPCM) or conductor-like polarizable continuum model (CPCM) method, while the heterogeneous solvated environment is handled by the Het-CPCM method. The EDA-PCM is able to obtain physically meaningful interaction analysis in different dielectric environments along the whole potential energy surfaces. Test calculations by MP2 and DFT functionals with homogeneous and heterogeneous solvation, involving hydrogen bonding, vdW interaction, metal-ligand binding, cation-pi, and ionic interaction, show the robustness and adaptability of the EDA-PCM method. The computational results stress the importance of solvation effects to the intermolecular interactions in solvated environments. c 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4736533]; Ministry of Science and Technology of China [2011CB808504]; Natural Science Foundation of China [21120102035, 21003101]
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1063/1.4736533]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Su, Peifeng,Su PF,Liu, Hui,et al. Free energy decomposition analysis of bonding and nonbonding interactions in solution[J],2012.
APA	Su, Peifeng,苏培峰,Liu, Hui,Wu, Wei,&吴伟.(2012).Free energy decomposition analysis of bonding and nonbonding interactions in solution..
MLA	Su, Peifeng,et al."Free energy decomposition analysis of bonding and nonbonding interactions in solution".(2012).

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