Theoretical study on electronic excitation spectra: A matrix form of numerical algorithm for spectral shift

被引：2
作者：
Ming, Mei-Jun [1 ]
Xu, Long-Kun [2 ]
Wang, Fan [3 ]
Bi, Ting-Jun [2 ]
Li, Xiang-Yuan [2 ]
机构：
[1] Sichuan Univ, Coll Chem, Chengdu 610064, Peoples R China
[2] Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China
[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
CHEMICAL PHYSICS | 2017年 / 492卷
基金：
中国国家自然科学基金;
关键词：
Nonequilibrium solvation; Spectral shift; Constrained equilibrium; Vertical excitation energy; Numerical algorithm; DENSITY-FUNCTIONAL THEORY; POLARIZABLE CONTINUUM MODEL; NONEQUILIBRIUM POLARIZATION; ABSORPTION-SPECTRA; REORGANIZATION ENERGY; UV/VIS ABSORPTION; AQUEOUS-SOLUTION; CHARGE-TRANSFER; EXCITED-STATE; SOLVENT;
D O I：
10.1016/j.chemphys.2017.05.016
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：
In this work, a matrix form of numerical algorithm for spectral shift is presented based on the novel nonequilibrium solvation model that is established by introducing the constrained equilibrium manipulation. This form is convenient for the development of codes for numerical solution. By means of the integral equation formulation polarizable continuum model (IEF-PCM), a subroutine has been implemented to compute spectral shift numerically. Here, the spectral shifts of absorption spectra for several popular chromophores, N,N-diethyl-p-nitroaniline (DEPNA), methylenecyclopropene (MCP), acrolein (ACL) and p-nitroaniline (PNA) were investigated in different solvents with various polarities. The computed spectral shifts can explain the available experimental findings reasonably. Discussions were made on the contributions of solute geometry distortion, electrostatic polarization and other non-electrostatic interactions to spectral shift. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：27 / 34
页数：8
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