Use of the X.alpha. method for the characterization of temporary negative ions of benzene and substituted benzenes

Chao, Jeng Shiow‐Yau; Jordan, Kenneth D.

doi:10.1021/j100306a017

Cited by 18 publications

(15 citation statements)

References 2 publications

(2 reference statements)

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“…According to Tables and , the calculated AEs are in good agreement with the experimental data. Both the inherent experimental errors for the ETS structures and the errors associated with determination of the resonance energies from the stabilization graphs could be as large as 0.1 eV. , Consequently, the S-KB PBEPBE calculations are able to yield accurate energies of temporary anion states of transition-metal carbonyls.…”

Section: Resultsmentioning

confidence: 99%

Application of the Stabilization Method to Temporary Anion States of π-Ligand Transition-Metal Carbonyls in Density Functional Theory

2010

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In this paper, density functional theory is used to investigate (benzene)chromium tricarbonyl, (cyclopentadienyl)manganese tricarbonyl, (1,3-butadiene)iron tricarbonyl, and (cyclopentadienyl)cobalt dicarbonyl. For the energies of low-lying temporary anion states, the stabilized Koopmans-based (S-KB) and stabilized Koopmans theorem (S-KT) methods are adopted. Stabilization is accomplished by varying the exponents of appropriate diffuse functions. Results indicate that the calculations of S-KB using PBEPBE and S-KT using CAM-B3LYP are able to yield energies of temporary anion states in good agreement with the experimental values. Furthermore, the ionization potentials can be determined accurately via the Koopmans-based (KB) PBEPBE method.

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Section: Resultsmentioning

confidence: 99%

Application of the Stabilization Method to Temporary Anion States of π-Ligand Transition-Metal Carbonyls in Density Functional Theory

2010

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“…The positive energy was then computed by adding q w /r w to the eigenvalue i . The AEs of valence vacant orbitals were determined from the stability of the eigenvalues i in stabilization graphs 30 constructed as a function of r w by keeping the stabilization potential V w fixed to 8 Rydberg. 10 The total electron scattering cross sections were calculated using the CMS-X␣ method.…”

Section: Calculationsmentioning

confidence: 99%

Low-energy electron capture in group 14 methyl chlorides and tetrachlorides: Electron transmission and dissociative electron attachment spectra and MS-Xα calculations

Modelli

Guerra

Jones

et al. 1998

The Journal of Chemical Physics

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Low-energy electron attachment to brominated methanesThe electron transmission and dissociative electron attachment spectra in the series of compounds (CH 3 ) 4Ϫn MCl n , with MϭC, Si, Ge, and Sn, are presented ͑except for the di-and trichloro germanium derivatives͒. The experimental resonance energies for temporary electron attachment to these compounds are compared with the total electron scattering cross sections obtained by means of continuum multiple-scattering ͑MS͒ X␣ calculations and with the attachment energies calculated with the bound-state MS-X␣ method, which also evaluates positive electron affinity values and provides the localization properties of the various empty orbitals. For all the compounds considered the LUMO is predicted to possess a 1 symmetry. The silicon and tin derivatives display the smallest and largest electron-acceptor properties, respectively. The measurements of the fragment anion current, as a function of the incident electron energy, reveal quite different behaviors in the various compounds with respect to dissociative electron attachment from both the quantitative and qualitative points of view.

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“…Hence, it is vital to couple the aforementioned alternative KB approximation and the stabilization method via DFT method to study the temporary anion states. In the past, we have studied the π* temporary anion states of benzene, fluorobenzene, phenol, and pyridine using the stabilization method in conjunction with the Xα method and KT approximation . In this study, it is fitting for us to study a series of substituted benzenes via the stabilization method in conjunction with an alternative KB approximation (S-KB) in DFT.…”

Section: Introductionmentioning

confidence: 99%

Application of the Stabilization Method to the π* Temporary Anion States of Benzene and Substituted Benzenes in Density Functional Theory

Cheng

Shih

2009

J. Phys. Chem. A

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The stabilization method is used in conjunction with Koopmans-based approximation to calculate the energies of pi* temporary anion states of a series of substituted benzenes in density functional theory. In this approach, the Koopmans expression is corrected due to the consideration of the integer discontinuities in the exact exchange-correlation potential. Stabilization is accomplished by varying the exponents of appropriate diffuse functions. The energies of pi* states are then identified by investigating the relationship between the resultant eigenvalues and scale parameter. Results indicate that this approach can yield an improvement in the predictions of the absolute energies of pi* states over other methods.

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Use of the X.alpha. method for the characterization of temporary negative ions of benzene and substituted benzenes

Cited by 18 publications

References 2 publications

Application of the Stabilization Method to Temporary Anion States of π-Ligand Transition-Metal Carbonyls in Density Functional Theory

Application of the Stabilization Method to Temporary Anion States of π-Ligand Transition-Metal Carbonyls in Density Functional Theory

Low-energy electron capture in group 14 methyl chlorides and tetrachlorides: Electron transmission and dissociative electron attachment spectra and MS-Xα calculations

Application of the Stabilization Method to the π* Temporary Anion States of Benzene and Substituted Benzenes in Density Functional Theory

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