Vibrational solvatochromism. II. A first-principle theory of solvation-induced vibrational frequency shift based on effective fragment potential method

• Published in: The Journal of chemical physics Vol. 140; no. 16; p. 164107
• Main Authors: Błasiak, Bartosz, Cho, Minhaeng
• Format: Journal Article
• Language: English
• Published: United States 28.04.2014

Vibrational solvatochromism is a solvation-induced effect on fundamental vibrational frequencies of molecules in solutions. Here we present a detailed first-principle coarse-grained theory of vibrational solvatochromism, which is an extension of our previous work [B. Błasiak, H. Lee, and M. Cho, J....