LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN-Reference-Cited by-同舟云学术

LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL STUDY ON ELECTRONIC SPECTRA OF FIVE-MEMBERED RING COMPOUNDS AND FREE-BASE PORPHYRIN

Published:2006-12 Issue:04 Volume:05 Page:925-944
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

TOKURA SEIKEN¹,TSUNEDA TAKAO²,HIRAO KIMIHIKO¹

Affiliation:

1. Department of Applied Chemistry, School of Engineering, University of Tokyo, Tokyo 113-8656, Japan

2. Department of Quantum Engineering and Systems Science, School of Engineering, University of Tokyo, Tokyo 113-8656, Japan

Abstract

Long-range-corrected time-dependent density functional theory (LC-TDDFT) was applied to five-membered ring compounds (cyclopentadiene, pyrrole, and furan molecules) and free-base porphyrin. The vertical π-π* and Rydberg excitation energies and corresponding oscillator strengths were calculated by LC-TDDFT. The LC scheme obviously improved the Rydberg excitation energies and oscillator strengths of these systems, which have been fairly underestimated by TDDFT with conventional pure and hybrid B3LYP functionals. On the whole, LC-TDDFT results were very close to the results of the ab initio symmetry-adapted cluster configuration interaction (SAC-CI) method for most excitations. However, LC-TDDFT is poor in describing doubly excited states such as the 1 1A1 state of five-membered ring compounds.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633606002684

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