Linear and Hyperpolarizabilities of Spiropyran and Derivatives

• Authors: M. Sabra
• Languages of publication: EN

Abstracts

EN

The geometry of spiropyran molecule and its derivatives was found using quasi-Newton methods, Broyden-Fletcher-Goldfarb-Shanno technique. Then ab initio quantum chemical methods were applied to calculate the ground state energies of the closed and open forms of spiropyran for different basis sets. The frequency dependent linear polarizability of spiropyran and derivatives were obtained and plotted. The found absorption peaks are different for the closed and the open structures of the spiropyran molecule.

Keywords

EN

31.15.A-; 32.10.Dk; 33.15.Kr

Discipline

• 32.10.Dk: Electric and magnetic moments, polarizabilities
• 31.15.A-: Ab initiocalculations
• 33.15.Kr: Electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility

• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 115
• Issue: 3
• Pages: 647-652

Dates

published

2009-03

received

2008-06-19

(unknown)

2008-09-29

Contributors

author

M. Sabra

• Physics Department, Atomic Energy Commission of Syria, P.O. Box 6091, Damascus, Syria

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Identifiers

DOI

10.12693/APhysPolA.115.647