Localized Orbital Corrections for the Calculation of Ionization Potentials and Electron Affinities in Density Functional Theory

2006 ◽  
Vol 110 (38) ◽  
pp. 18787-18802 ◽  
Author(s):  
Eric H. Knoll ◽  
Richard A. Friesner
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Functional Theory ◽  
Localized Orbital

The density functional theory study on the ionization potentials and electron affinities of cytosine-formamide complexes

2009 ◽  
Vol 83 (3) ◽  
pp. 436-443
Author(s):  
Chun-fang Su ◽  
Yan-min Li ◽  
Zheng-yu Zhou ◽  
Xiang-xiang Wang ◽  
Ke-sheng Ma
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
The Density Functional Theory

Density functional theory study on the ionization potentials and electron affinities of thymine-formamide complexes

2009 ◽  
Vol 109 (6) ◽  
pp. 1410-1417 ◽  
Author(s):  
Haitao Sun ◽  
Ke Tang ◽  
Yanmin Li ◽  
Chunfang Su ◽  
Zhengyu Zhou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Density Functional Theory Study ◽  
Functional Theory

DENSITY FUNCTIONAL THEORY STUDY ON THE IONIZATION POTENTIALS AND ELECTRON AFFINITIES OF ADENINE–FORMAMIDE COMPLEXES

2009 ◽  
Vol 08 (02) ◽  
pp. 187-201 ◽  
Author(s):  
KE TANG ◽  
HAI-TAO SUN ◽  
ZHENG-YU ZHOU ◽  
ZHI-ZHONG WANG
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Density Functional ◽  
Electron Attachment ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Detachment ◽  
Functional Theory ◽  
Hydrogen Bond Interactions ◽  
The Density Functional Theory

The effects of hydrogen bond interactions upon ionization potentials (IPs) and electron affinities (EAs) of adenine–formamide (AF) complexes have been investigated employing the density functional theory B3LYP. It is found that the hydrogen bond interactions between adenine and formamide play a more important role in the process of electron attachment than in the process of electron detachment. Meanwhile, the hydrogen bond interactions facilitate the adiabatical electron detachment and attachment but have different effects on the vertical electron detachment and attachment with different positions of formamide. Furthermore, when the complexes were dissociated to the free monomers, the processes AF - → A - + F and AF + → A + + F are energetically preferable for AF- and AF+, respectively.

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