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Effect of Environment on Photo-detachment Dynamics of Halide Ions: A Model Approach
Bikram Nath,Chandan Kumar Mondal*
Author NameAffiliationE-mail
Bikram Nath Crystallography and Molecular Biology Division, Saha Institute of Nuclear Physics, Kolkata 700064, India  
Chandan Kumar Mondal* Department of Chemistry, Physical Chemistry Section, Jadavpur University, Kolkata 700032,India pcckm@yahoo.co.in 
Abstract:
A two dimensional model approach for the photodetachment dynamics of closed shell an-ionic systems in presence of external light field have been proposed in the context of polar environmental media. The effects of strong coupling between the solvent polarization and the extra charge in the system were studied by a simple model. The electronic states of con-cerned halide ions are represented by a two dimensional model Hamiltonian with a potential V(x,y)=-V0e-σ(x2+y2). The time dependent Fourier grid Hamiltonian method have been used to follow the detachment process with fairly high intensities of light. The environmental effects on the dynamics are sought to be modeled by two different ways. The first one was the presence of polar solvents which perturb the energy levels of anionic systems by changing the effective potential surface and the second one was allowing the fluctuation of the well depth randomly to mimic the system in a more realistic view point. The average detachment rate constant is calculated as a function of important parameters of the used light field to explain the effects of solvent field on the dynamical behavior of dipole bound anionic system at least in a qualitative way.
Key words:  Photodetachment dynamics, Environmental effect, Time-dependent Fourier grid Hamiltonian, Stochastic deactivation
FundProject:
Effect of Environment on Photo-detachment Dynamics of Halide Ions: A Model Approach
Bikram Nath,Chandan Kumar Mondal*
摘要:
利用外部光场,采用二维模型的方法研究了闭壳阴离子系统在极性溶剂环境介质中光解动力学过程.同时用一个简单的模型研究了系统中溶剂极化和外界电荷之间强耦效应.卤离子的电子态用二维模型哈密尔顿函数表示,采用含时傅立叶格点哈密顿方法研究解离过程.通过上述两种不同的方法揭示溶剂环境对光解动力学的影响:引入影响阴离子系统能量的极性溶剂来改变有效势能面和利用井深的随机波动来模拟系统.另外对作为光场重要参数的光解平均速率常数进行计算,定性地解释了溶剂效应对于偶极束缚阴离子系统的影响.
关键词:  光解动力学,溶剂效应,含时傅立叶格点哈密顿方法
DOI:10.1088/1674-0068/23/01/30-38
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