ISSN:
0020-7608
Keywords:
electron propagator
;
propagator theory
;
Brueckner orbitals
;
anions
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Vertical electron detachment energies of F- and OH- have presented difficulties for perturbative electron propagator methods. A recently derived, nondiagonal, renormalized approximation and two additional improvements are studied here. These improvements are replacement of the Hartree-Fock reference determinant by a determinant of approximate Brueckner orbitals generated by a coupled-cluster doubles calculation and retention of correlation terms in the 2hp-2hp block of the superoperator Hamiltonian matrix. Agreement with experiment is significantly better with these methods. When Hartree-Fock orbitals are used, electron detachment energies are underestimated, but approximate Brueckner orbitals lead to overestimates. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 651-658, 1998
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
