Expand this Topic clickable element to expand a topic
Skip to content
Optica Publishing Group

Effect of bond length alternation and of bond length alternation oscillations on the molecular nonlinear optical response of push–pull polyenes

Not Accessible

Your library or personal account may give you access

Abstract

Quantum chemical ab initio calculations have been performed on a model push–pull polyene. In these calculations the mean bond length alternation of the chain has been constrained to specific discrete values so as to yield various structures ranging from a polyenelike geometry to a zwitterionic geometry. It is shown that this purely geometric distortion of the nuclei induces relevant changes of the electronic properties such as molecular dipole moment, molecular polarizabilities, and hyperpolarizabilities. Also, simulated vibrational spectra are heavily affected by changes in geometry. By changing the molecular environment (solvent effect) the theoretically predicted molecular nonlinear optical behavior parallels the trends observed experimentally, thus showing the key role played by the bond length alternation parameter. In Appendix A the derivative relationship among hyperpolarizabilities at various orders as a function of the bond length alternation parameter is discussed.

© 1998 Optical Society of America

Full Article  |  PDF Article
More Like This
Two-form two-state analysis of polarizabilities of push–pull molecules

M. Blanchard-Desce and M. Barzoukas
J. Opt. Soc. Am. B 15(1) 302-307 (1998)

Alternation and saturation effects in the chain-length dependences of the third-order hyperpolarizabilities of cyanines

W. Werncke, M. Pfeiffer, A. Lau, W. Grahn, H.-H. Johannes, and L. Dähne
J. Opt. Soc. Am. B 15(2) 863-870 (1998)

Nonlinear optical properties of push–pull polyenes for electro-optics

M. Stähelin, B. Zysset, M. Ahlheim, S. R. Marder, P. V. Bedworth, C. Runser, M. Barzoukas, and A. Fort
J. Opt. Soc. Am. B 13(11) 2401-2407 (1996)

Cited By

You do not have subscription access to this journal. Cited by links are available to subscribers only. You may subscribe either as an Optica member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Login to access Optica Member Subscription

Figures (8)

You do not have subscription access to this journal. Figure files are available to subscribers only. You may subscribe either as an Optica member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Login to access Optica Member Subscription

Tables (1)

You do not have subscription access to this journal. Article tables are available to subscribers only. You may subscribe either as an Optica member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Login to access Optica Member Subscription

Equations (19)

You do not have subscription access to this journal. Equations are available to subscribers only. You may subscribe either as an Optica member, or as an authorized user of your institution.

Contact your librarian or system administrator
or
Login to access Optica Member Subscription

Select as filters


Select Topics Cancel
© Copyright 2024 | Optica Publishing Group. All Rights Reserved