Ionization potentials, electron affinities, and vibrational frequencies of Gen (n=5–10) neutrals and charged ions from density functional theory

2001 ◽  
Vol 115 (20) ◽  
pp. 9255-9259 ◽  
Author(s):  
Si-Dian Li ◽  
Zhi-Gang Zhao ◽  
Hai-Shun Wu ◽  
Zhi-Hao Jin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Vibrational Frequencies ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Functional Theory ◽  
Charged Ions

scholarly journals Ionization potentials of multiply charged ions from generalized exchange local-spin-density functional theory

1990 ◽  
Vol 68 (7) ◽  
pp. 989-995 ◽  
Author(s):  
Yufei Guo ◽  
M. A. Whitehead
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ionization Potentials ◽  
Multiply Charged Ions ◽  
Functional Theory ◽  
Correlation Correction ◽  
Multiply Charged ◽  
Generalized Exchange ◽  
Charged Ions ◽  
Exchange Parameters

The self-interaction-corrected generalized exchange local-spin-density functional theory (LSD-GX-SIC) with Gopinathan, Whitehead, and Bogdanovic (GWB) Fermi-hole exchange parameters is used to calculate the ionization potentials of the multiply charged ions for the elements C, Al, Cl, Ar, Ca, Fe, and Br. The effect of the correlation correction on the ionization potentials is considered. The calculated ionization potentials are compared with Hartree–Fock, recent Xα, and experiment. The correlation correction is important in the calculations. The results in the LSD-GX-SIC theory with GWB Fermi-hole exchange parameters and the Vosko, Wilk, and Nusair correlation correction are in excellent agreement with experiment. The LSD-GX-SIC theory can predict unknown ionization potentials for the multiply charged ions with acceptable computational time, since there is no need to optimize the exchange parameters. Keywords: ionization potentials, multiply charged ions, density 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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