Development of a hybrid framework of first principle molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids (MC-MOZ method)

Kido, Kentaro ; Kasahara, Kento*; Sato, Hirofumi*; Yokogawa, Daisuke*

We develop a framework to describe chemical processes in solution by combining of standard MO calculation and a three-dimensional formalism of integral equation theory for molecular liquids so-called MC-MOZ method, which corresponds to an alternative 3D-RISM-SCF approach. In order to investigate the validity, the applications to water and formaldehyde in aqueous solution are carried out. Compared with the related frameworks and experimental values, the solvation structures, electronic and thermodynamic properties obtained by the present method are reasonable. Similarly, the present framework was applied to a simple chemical reaction.