Premium
Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First‐Order Interacting Space Approach
Author(s) -
Hasegawa Junya,
Yanai Kazuma,
Ishimura Kazuya
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402635
Subject(s) - excitation , intermolecular force , commutator , chemical physics , perturbation theory (quantum mechanics) , coupled cluster , wave function , chemistry , space (punctuation) , solvatochromism , cluster (spacecraft) , interaction energy , molecular physics , physics , computational chemistry , molecule , atomic physics , quantum mechanics , computer science , lie conformal algebra , lie algebra , programming language , operating system
Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic‐structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first‐order interacting space (FOIS) to describe the environmental response to solute excitation. The FOIS wave function for a solute‐in‐solvent cluster is solved by second‐order perturbation theory. The contributions to the excitation energy are decomposed into each interaction and for each solvent.