Modeling the solvation shell of complexes in solution for quantum chemical calculations of electronic spectra

摘要

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+).