Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals

2008 ◽  
Vol 29 (6) ◽  
pp. 921-925 ◽  
Author(s):  
Denis Jacquemin ◽  
Eric A. Perpéte ◽  
Ilaria Ciofini ◽  
Carlo Adamo
Keyword(s):  
Bond Length ◽  
First Hyperpolarizability ◽  
Bond Length Alternation ◽  
Hybrid Functionals ◽  
The Relationship

Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

2017 ◽  
Vol 146 (22) ◽  
pp. 224505 ◽  
Author(s):  
Idney Brandão ◽  
Leandro R. Franco ◽  
Tertius L. Fonseca ◽  
Marcos A. Castro ◽  
Herbert C. Georg
Keyword(s):  
Bond Length ◽  
First Hyperpolarizability ◽  
Bond Length Alternation ◽  
Merocyanine Dyes ◽  
The Relationship

scholarly journals An investigation of the interrelationships between linear and nonlinear polarizabilities and bond-length alternation in conjugated organic molecules

1993 ◽  
Vol 90 (23) ◽  
pp. 11297-11301 ◽  
Author(s):  
C B Gorman ◽  
S R Marder
Keyword(s):  
Bond Length ◽  
Organic Molecules ◽  
Computational Method ◽  
Bond Length Alternation ◽  
Conjugated Molecules ◽  
Conjugated Organic Molecules ◽  
Alpha Beta ◽  
Relationship Of ◽  
The Relationship ◽  
Observable Parameter

A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described.

On the relationship between bond-length alternation and many-electron self-interaction error

2012 ◽  
Vol 137 (12) ◽  
pp. 124305 ◽  
Author(s):  
Thomas Körzdörfer ◽  
Robert M. Parrish ◽  
John S. Sears ◽  
C. David Sherrill ◽  
Jean-Luc Brédas
Keyword(s):  
Bond Length ◽  
Bond Length Alternation ◽  
The Relationship

scholarly journals Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship

2010 ◽  
Vol 107 (38) ◽  
pp. 16453-16458 ◽  
Author(s):  
N. A. Murugan ◽  
J. Kongsted ◽  
Z. Rinkevicius ◽  
H. Agren
Keyword(s):  
Bond Length ◽  
First Hyperpolarizability ◽  
Bond Length Alternation

scholarly journals Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

2015 ◽  
Vol 11 (2) ◽  
pp. 832-838 ◽  
Author(s):  
Michael Wykes ◽  
Neil Qiang Su ◽  
Xin Xu ◽  
Carlo Adamo ◽  
Juan-Carlos Sancho-García
Keyword(s):  
Bond Length ◽  
Bond Length Alternation ◽  
Hybrid Functionals

A New Class of Cyanine-like Dyes with Large Bond-Length Alternation

2009 ◽  
Vol 131 (17) ◽  
pp. 6099-6101 ◽  
Author(s):  
Shino Ohira ◽  
Joel M. Hales ◽  
Karl J. Thorley ◽  
Harry L. Anderson ◽  
Joseph W. Perry ◽  
...  
Keyword(s):  
Bond Length ◽  
Bond Length Alternation ◽  
New Class

Bond length alternation and aromaticity in large annulenes

1998 ◽  
Vol 108 (16) ◽  
pp. 6681-6688 ◽  
Author(s):  
Cheol Ho Choi ◽  
Miklos Kertesz
Keyword(s):  
Bond Length ◽  
Bond Length Alternation
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