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The potential energy curves of the X 2Pig, a 4Piu, A 2Piu, b 4Sigma<sup> - </sup><sub>g</sub>, B 2Sigma<sup> - </sup><sub>g</sub>, 2Piu, and c 4Sigma<sup> - </sup><sub>u</sub> states of O<sup> + </sup><sub>2</sub> obtained using the multiconfigurational spin tensor electron propagator method
With electron propagator methods, electronic ionization and attachment energies are obtained directly. The multiconfigurational spin tensor electron propagator method (MCSTEP) is explicitly designed f...

Electron propagator theory of ZnCH3, Zn(CH3)2, and related ions

J. Chem. Phys. 100, 6508 (1994); doi:10.1063/1.467272

Issue Date: 1 May 1994

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V. G. Zakrzewski and J. V. Ortiz
Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131
Electron propagator calculations on electron affinities of ZnCH<sup> + </sup><sub>3</sub> and ionization energies of ZnCH<sup> - </sup><sub>3</sub> provide ZnCH3 excitation energies. Excited states involving promotion of an electron from one Zn-centered hybrid to another, as well as Zn–C bond to Zn-centered hybrid charge-transfer states, are obtained. The lowest excited state, which is of the former type with an unpaired electron in a Zn-centered, p-like hybrid orbital, lies 2.98 eV above the ground state, in close agreement with spectroscopic results. A charge-transfer state, where two electrons reside in a Zn-centered, s-like hybrid orbital and an unpaired electron is described by a Zn–C bond orbital, is 4.48 eV above the ground state. Additional excited states also have been calculated. Vertical ionization energies of ZnCH<sup> - </sup><sub>3</sub>, as well as the vertical ionization energy and several vertical electron affinities of ZnCH<sup> + </sup><sub>3</sub>, have been determined. ZnCH3's adiabatic ionization energy, 7.06 eV, and adiabatic electron affinity, 0.95 eV, have been inferred from additional calculations. Vertical ionization energies of Zn(CH3)2 are calculated with similar techniques and are in excellent agreement with photoelectron spectrum results. Bond energies for the dissociation of one or both methyl groups have been determined as well. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 3 December 1993; accepted 10 January 1994
Permalink: http://link.aip.org/link/?JCPSA6/100/6508/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.-d
    Electronic structure of atoms and molecules: theory Specific calculations and results
  • 31.50.+w
    Electronic structure of atoms and molecules: theory Excited states
  • YEAR: 1994

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
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