scholarly journals Calculations of the Optical Spectra of Hydrocarbon Radical Cations Based on Koopmans' Theorem

2007 ◽  
Vol 111 (9) ◽  
pp. 1667-1676 ◽  
Author(s):  
Stephen F. Nelsen ◽  
Michael N. Weaver ◽  
Daisuke Yamazaki ◽  
Koichi Komatsu ◽  
Rajendra Rathore ◽  
...  
Keyword(s):  
Radical Cations ◽  
Optical Spectra ◽  
Hydrocarbon Radical ◽  
Koopmans Theorem

Deprotonation of hydrocarbon radical cations in zeolites

1994 ◽  
Vol 229 (4-5) ◽  
pp. 421-428 ◽  
Author(s):  
D.W. Werst ◽  
E.A. Piocos ◽  
E.E. Tartakovsky ◽  
A.D. Trifunac
Keyword(s):  
Radical Cations ◽  
Hydrocarbon Radical

Structure and Reactivity of Hydrocarbon Radical Cations

ChemInform ◽  
2004 ◽  
Vol 35 (17) ◽  
Author(s):  
Olaf Wiest ◽  
Jonas Oxgaard ◽  
Nicolas J. Saettel
Keyword(s):  
Radical Cations ◽  
Hydrocarbon Radical

ChemInform Abstract: Hydrocarbon Radical Cations

ChemInform ◽  
1987 ◽  
Vol 18 (32) ◽  
Author(s):  
J. L. COURTNEIDGE ◽  
A. G. DAVIES
Keyword(s):  
Radical Cations ◽  
Hydrocarbon Radical

Prediction of the photoelectron spectrum for XPY2 (X = H, F, Cl; Y = O, S) type of molecules by ab initio and DFT methods

2006 ◽  
Vol 84 (1) ◽  
pp. 5-9 ◽  
Author(s):  
Didier Bégué ◽  
Jean-marc Sotiropoulos ◽  
Claude Pouchan ◽  
Daisy Y Zhang
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Radical Cations ◽  
Dft Methods ◽  
Functional Theory ◽  
Hartree Fock ◽  
Orbital Energies ◽  
Koopmans Theorem ◽  
Vertical Ionization Potentials ◽  
Hybrid Density Functional

The present study reports the theoretical vertical ionization potentials (IPs) for all the valence electrons in six XPY2 molecules by utilizing the corrected orbital energies calculated with three theoretical methods, namely, the ab initio Hartree–Fock (HF), and both the pure and hybrid density functional theory (DFT) methods at, respectively, the BLYP/6-311+G* and B3lYP/6-311+G* levels of theory. Evaluation of the numerical corrections to the orbital energies was achieved by comparisons with the IP values obtained via explicit computation of the energy differences between the neutral molecules and the corresponding radical cations (the ΔSCF method) and shows values from –0.9 to –1.9 eV for the HF, and positive values from 2.9 to 3.9 eV and from 1.8 to 2.4 eV for the pure and hybrid DFT methods, respectively. In contrast to the orbital energies, the ΔSCF method is shown to give consistent values among the three methods, as well as reasonable agreement with the experimental IP values.Key words: ionization potential, phosphorane, Koopmans' theorem, Janak's theorem.

Stable polarons in polyacetylene oligomers: optical spectra of long polyene radical cations

1992 ◽  
Vol 114 (7) ◽  
pp. 2440-2446 ◽  
Author(s):  
Thomas Bally ◽  
Kuno Roth ◽  
W. Tang ◽  
Richard R. Schrock ◽  
Konrad Knoll ◽  
...  
Keyword(s):  
Radical Cations ◽  
Optical Spectra

Excited states of polyene radical cations: limitations of Koopmans' theorem

1984 ◽  
Vol 106 (14) ◽  
pp. 3927-3933 ◽  
Author(s):  
Thomas Bally ◽  
Stephan Nitsche ◽  
Kuno Roth ◽  
Edwin Haselbach
Keyword(s):  
Excited States ◽  
Radical Cations ◽  
Koopmans Theorem
Sign in / Sign up

Export Citation Format

Share Document