Advances in Quantum Chemistry

A Recent Development of the CS INDO Model. Treatment of Solvent Effects on Structures and Optical Properties of Organic Dyes^‡

I. Baraldi; F. Momicchioli [e-mail]; G. Ponterini; D. Vanossi    Dipartimento di Chimica, Università di Modena, Via Campi 183,141100 Modena, Italy

Abstract

A CS INDO scheme incorporating solvent polarity effects according to Klopman’s model is applied to examine geometric modification and solvatochromism of merocyanine dyes exhibiting peculiar behaviours. Qualitatively speaking, the model reproduces quite well the most important effects. The advantages of the CS INDO-solvaton approach with respect to other semiempirical procedures including solvation are discussed.

1 Introduction

1.1 The CS INDO hamiltonian ...