Abstract
A theoretical description of the molecular polarizability (α) and first and second hyperpolarizabilities (β and γ) of a guanidinium-type octupolar molecule is presented. By using a valence bond and three charge-transfer states with nonzero transfer integrals, the electronic states are obtained as linear combinations of these basis states. It is found that a doubly degenerate excited state is only optically coupled to the ground state. Based on the analytic expressions for α, β, and γ obtained, it is shown that the resultant tensor elements of β satisfy the symmetry requirements of point group D3h. Unlike the linear push-pull polyenes, the magnitudes of α, β, and γ of the guanidinium-type octupolar molecules increase as the charge-transfer character of the electronic ground state increases. Also, their dependences on the distance (d) between the donor and acceptor are briefly discussed.
Original language | English |
---|---|
Pages (from-to) | 7114-7120 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 108 |
Issue number | 17 |
DOIs | |
Publication status | Published - 1998 May 1 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry