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A semiclassical approach to intense-field above-threshold dissociation in the long wavelength limit. II. Conservation principles and coherence in surface hopping
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Orbital and shakeup operator renormalizations in electron propagator theory

J. Chem. Phys. 109, 5741 (1998); doi:10.1063/1.477196

Issue Date: 8 October 1998

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J. V. Ortiz
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701
Two renormalizations of the electron propagator are introduced. The first adds ground-state correlation corrections to superoperator Hamiltonian matrix elements between shakeup (two-hole–one-particle) operators. The second replaces Hartree–Fock orbitals in the reference determinant with approximate Brueckner orbitals generated with coupled-cluster theory. Formulas for superoperator matrix elements that apply to both bases are presented. Calculations on electron detachment energies of molecules and anions show the predictive superiority of the method that adopts both improvements. ©1998 American Institute of Physics.
History: Received 7 May 1998; accepted 7 July 1998
Permalink: http://link.aip.org/link/?JCPSA6/109/5741/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ne
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • 31.15.Dv
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Coupled cluster theory
  • 02.20.-a
    Mathematical methods in physics Group theory
  • 02.10.Sp
    Mathematical methods in physics Logic, set theory, and algebra Linear and multilinear algebra; matrix theory (finite and infinite)
  • YEAR: 1998

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0021-9606 (print)   1089-7690 (online)
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