Title
Theoretical Photochemistry Of The Photochromic Molecules Based On Density Functional Theory Methods
Keywords
Double excited state; Optical Data Storage; Photochromism; Photoswitching; Rational Materials design; Theoretical Photochemistry; Time Dependent Density Functional Theory; Two-photon Absorption
Abstract
Mechanism of photoswitching in diarylethenes involves the light-initiated symmetry-allowed disrotatory electrocyclic reaction. Here we propose a computationally inexpensive Density Functional Theory (DFT) based method that is able to produce accurate potential surfaces for the excited states. The method includes constrained optimization of the geometry for the ground and two excited singlet states along the ring-closing reaction coordinate using the Slater Transition State method, followed by single-point energy evaluation. The ground state energy is calculated with the broken-symmetry unrestricted Kohn-Sham formalism (UDFT). The first excited state energy is obtained by adding the UDFT ground state energy to the excitation energy of the pure singlet obtained in the linear response Time-Dependent (TD) DFT restricted Kohn-Sham formalism. The excitation energy of the double excited state is calculated using a recently proposed (Mikhailov, I. A.; Tafur, S.; Masunov, A. E. Phys. Rev. A 77, 012510, 2008) a posteriori Tamm-Dancoff approximation to the second order response TD-DFT. © 2009 Springer Berlin Heidelberg.
Publication Date
9-17-2009
Publication Title
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume
5545 LNCS
Issue
PART 2
Number of Pages
169-178
Document Type
Article; Proceedings Paper
Personal Identifier
scopus
DOI Link
https://doi.org/10.1007/978-3-642-01973-9_19
Copyright Status
Unknown
Socpus ID
70149100884 (Scopus)
Source API URL
https://api.elsevier.com/content/abstract/scopus_id/70149100884
STARS Citation
Mikhailov, Ivan A. and Masunov, Artëm E., "Theoretical Photochemistry Of The Photochromic Molecules Based On Density Functional Theory Methods" (2009). Scopus Export 2000s. 12091.
https://stars.library.ucf.edu/scopus2000/12091