Development of Calculation and Analysis Methods for the Dynamic First Hyperpolarizability Based on the Ab Initio Molecular Orbital – Quantum Master Equation Method

2012 ◽  
Vol 116 (17) ◽  
pp. 4371-4380 ◽  
Author(s):  
Ryohei Kishi ◽  
Hiroaki Fujii ◽  
Shingo Kishimoto ◽  
Yusuke Murata ◽  
Soichi Ito ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Molecular Orbital ◽  
Equation Method ◽  
Quantum Master Equation ◽  
First Hyperpolarizability ◽  
Analysis Methods

Ab initio MO–CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates

2009 ◽  
Vol 159 (21-22) ◽  
pp. 2194-2197 ◽  
Author(s):  
Ryohei Kishi ◽  
Masayoshi Nakano ◽  
Takuya Minami ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Quantum Master Equation ◽  
Equation Approach ◽  
Exciton Dynamics ◽  
Strongly Coupled ◽  
Master Equation Approach ◽  
Ab Initio Mo

A novel dynamic exciton expression based on the ab initio MO CI based quantum master equation approach

2008 ◽  
Vol 460 (1-3) ◽  
pp. 370-374 ◽  
Author(s):  
Masayoshi Nakano ◽  
Ryohei Kishi ◽  
Takuya Minami ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Quantum Master Equation ◽  
Equation Approach ◽  
Master Equation Approach ◽  
Ab Initio Mo

Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO-CI Based Quantum Master Equation Approach

2009 ◽  
Vol 113 (18) ◽  
pp. 5455-5462 ◽  
Author(s):  
Ryohei Kishi ◽  
Masayoshi Nakano ◽  
Takuya Minami ◽  
Hitoshi Fukui ◽  
Hiroshi Nagai ◽  
...  
Keyword(s):  
Ab Initio ◽  
Master Equation ◽  
Theoretical Study ◽  
Quantum Master Equation ◽  
Equation Approach ◽  
Master Equation Approach ◽  
Ab Initio Mo

Ab initio Hartree-Fock Investigation of π-Conjugated Compounds Presenting Large βv/βe Ratio: Merocyanines

1998 ◽  
Vol 63 (9) ◽  
pp. 1295-1308 ◽  
Author(s):  
Benoît Champagne ◽  
Thierry Legrand ◽  
Eric A. Perpete ◽  
Olivier Quinet ◽  
Jean-Marie André
Keyword(s):  
Ab Initio ◽  
First Hyperpolarizability ◽  
Conjugated Molecules ◽  
Hartree Fock ◽  
Experimental Discovery ◽  
Conjugated Compounds ◽  
Molecular Frame

CHF/6-311G* calculations of the first electronic and vibrational hyperpolarizabilities reveal that merocyanines present a substantial βv/βe ratio under their quinonoid nonpolar form. It originates from a large vibrational first hyperpolarizability whereas its electronic counterpart is small for this class of push-pull π-conjugated molecules. The transition from the quinonoid to the aromatic configuration is accompanied by an increase of βe and a decrease of the βv/βe ratio as well as by a ≈ 180° rotation in the plane of the molecule of βe and βv with respect to the molecular frame. Our results support the recent experimental discovery that antiparallel aggregation of aromatic and quinonoid forms of merocyanine is energetically favoured and that their first hyperpolarizabilities, which combine constructively, present both electronic and non purely electronic origins.

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