Parallel Calculation of Electron-Transfer and Resonance Matrix Elements of Hartree—Fock and Generalized Valence Bond Wave Functions

1995 ◽  
pp. 84-96 ◽  
Author(s):  
Erik P. Bierwagen ◽  
Terry R. Coley ◽  
William A. Goddard
Keyword(s):  
Electron Transfer ◽  
Valence Bond ◽  
Wave Functions ◽  
Matrix Elements ◽  
Parallel Calculation ◽  
Hartree Fock ◽  
Generalized Valence Bond

HARTREE–FOCK WAVE FUNCTIONS FOR EXCITED STATES: III. DIPOLE TRANSITIONS IN THREE-ELECTRON SYSTEMS

1967 ◽  
Vol 45 (5) ◽  
pp. 1661-1673 ◽  
Author(s):  
Maurice Cohen ◽  
Paul S. Kelly
Keyword(s):  
Excited States ◽  
Wave Functions ◽  
Electron Systems ◽  
Matrix Elements ◽  
Isoelectronic Sequence ◽  
Hartree Fock ◽  
Transition Matrix Elements ◽  
Simplified Procedure ◽  
Good Agreement ◽  
Dipole Length

Hartree–Fock wave functions for a number of S, P, and D states of the lithium isoelectronic sequence have been calculated, using a simplified procedure described in an earlier paper. Transition matrix elements for all permitted dipole transitions between these states have been computed using both the dipole length and the dipole velocity formulations. The results are in good agreement with earlier calculations.

A generalized direct inversion in the iterative subspace approach for generalized valence bond wave functions

1994 ◽  
Vol 100 (2) ◽  
pp. 1226-1235 ◽  
Author(s):  
Richard P. Muller ◽  
Jean‐Marc Langlois ◽  
Murco N. Ringnalda ◽  
Richard A. Friesner ◽  
William A. Goddard
Keyword(s):  
Valence Bond ◽  
Wave Functions ◽  
Direct Inversion ◽  
Generalized Valence Bond
Sign in / Sign up

Export Citation Format

Share Document