Molecular crystals: the crystal field effect on molecular electronic structure

• Published in: Journal of molecular modeling Vol. 9; no. 4; pp. 207 - 216
• Main Author: Yatsenko, Alexandr V.
• Format: Journal Article
• Language: English
• Published: Germany 01.08.2003
• Subjects: Algorithms; Chemical Phenomena; Chemistry, Physical; Coloring Agents - chemistry; Crystallization; Electrochemistry; Hydrogen Bonding; Models, Chemical; Models, Molecular; Models, Statistical; Molecular Conformation; Static Electricity

The effect of crystal packing on the electronic structure of organic molecules was modeled by incorporation of the external electrostatic potential into the semiempirical Hamiltonian of the molecule. An empirical correction procedure was devised in order to compensate for systematic errors in the ch...