A study on orientation and absorption spectrum of interfacial molecules by using continuum model

Abstract: In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the position and the orientation of the interfacial molecule. The interface is described as a sharp boundary separating two bulk media. The polarizable continuum model (PCM) allows us to account for both electrostatic and nonelectrostatic solute

• Type: Journal
• Year: 2008
• Where: JCC
• Authors: Jian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, Yao Huang, Quan Zhu, Ke-Xiang Fu
• Keywords: Interfacial Molecule, JCC 2006, JCC 2008, Numerical Procedure, Solvation Energy