Non-adiabatic effects in the ? 2B2 and states of CH2F2 + through coupling vibrational modes

27th IUPAP Conference on Computational Physics

物理学;计算机科学

Sarkar, Rudraditya^1

School of Chemistry, University of Hyderabad, Hyderabad

500046, India^1

关键词: Excited electronic state;    Non-adiabatic effect;    Nuclear dynamics;    Reduced-dimensional;    Topographical analysis;    Vibrational modes;    Vibronic coupling;    Wave packet propagation;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012058/pdf
DOI  :  10.1088/1742-6596/759/1/012058

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Vibronic coupling between the two energetically close-lying excited electronic states (Ã2B2and ) of CH2F2+is studied in this article. A reduced dimensional model Hamiltonian is constructed in a diabatic representation and using standard vibronic coupling theory. A detailed topographical analysis of the coupled surfaces is presented here and nuclear dynamics study on these surfaces is also studied by using time-dependent wavepacket propagation approach.