Investigation of the role of the C-PCM solvent effect in reactivity indices

Journal of Chemical Sciences

Akitomo Tachibana1 2¹  Piotr Ordona1¹ 

[1] Department of Engineering Physics and Mechanics, Kyoto University, Kyoto 606-8501, Japan$$

关键词: Chemical potential;    hardness;    nuclear reactivity indices;    regional DFT;    C-PCM solvation model.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

It has been shown recently, how the coupling between electronic degrees of freedom and vibrational modes is reflected in the properties of molecules. The necessary derivatives have been analyzed and their thermodynamic relations were demonstrated. This present work is focused on the analysis of a molecular system, under the influence of C-PCM induced solvent effect. The analysis is based on reactivity indices derived from DFT. The shift of frequency for diatomic molecules has been obtained. It has been identified as chemical force effect. The role of nuclear reactivity indices has been emphasized. This concept has been extended to obtain regional chemical potential values within C-PCM model for polyatomic molecules

【 授权许可】

Unknown