Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/xmlui/handle/100/14727
Title: Electron Density Dynamics in the Electronic Ground State: Motion Along the Kekule Mode of Benzene
Authors: SCHILD, A
CHOUDHARY, D
SAMBRE, VD
PAULUS, B
Issue Date: 2012
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 116(46)11355-11360
Abstract: If the Born-Oppenheimer approximation is invoked for, the description of chemical reactions, the electron density rearranges following the motion of the nuclei. Even though this approach is Central to theoretical, chemistry, the explicit time dependence of the electron density is rarely studied, especially if the nuclei are treated quantum mechanically In article, we model the motion of benzene along the Kekule vibrational coordinate to simulate the nuclear dynamics and electron density dynamics m the electronic ground state. Details of the change of core, valence, and pi electrons are determined and analyzed We show-how the pictures anticipated by drawing Lewis structures of the rearrangement Correlate with the time dependent quantum description of the process.
URI: http://dx.doi.org/10.1021/jp305735s
http://dspace.library.iitb.ac.in/jspui/handle/100/14727
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