Modeling the solvation shell of complexes in solution for quantum chemical calculations of electronic spectra |
| |
Authors: | O. V. Sizova V. V. Sizov |
| |
Affiliation: | (1) St. Petersburg State University, Russia |
| |
Abstract: | A procedure that allows for solvation effects is suggested; it is designed for quantum chemical calculations of the electronic spectra of complex compounds. Based on Monte Carlo (MC) simulation of the solvation shell one can calculate the electrostatic potential created by the solvation shell at the sites of all atoms of the complex; appropriate corrections are added to the diagonal elements of the Fock matrix and to the matrix elements of the Hamiltonian in the configuration interaction method. The method suggested has been implemented based on the semiempirical (CINDO) version of the CI (configuration interaction) technique and tested on the following compounds: [Ru(NH3)5(py)]2+, [Ru(NH3)5(pyz)]2+, [Ru(bpy)(CN)4]2?, [Ru(NO)(py)4-NC-Ru(py)4(CN)]3+. |
| |
Keywords: | quantum chemical calculation Monte Carlo method transition metal complexes solvation shell electronic spectra |
本文献已被 SpringerLink 等数据库收录! |