The molecular nonlinear optical properties of tetrahedral donor-acceptor molecules were theoretically descripted using a valence bond and four charge-transfer state model. Ab initio calculations of the first hyperpolarizabilities of three different series of tetrahedral molecules were carried out for the confirmation of the theoretical predictions. Octupolar molecule with tetrahedral symmetry was considered following a symmetry-based prescription.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry