Natural orbital analysis of nonadiabatic H/sub 2//sup +/ wave functions
Journal Article
·
· Int. J. Quant. Chem.; (United States)
Previously determined nonadiabatic wave functions for H/sub 2//sup +/ (containing several hundred terms) are analyzed by using natural orbitals. This is the first time that the natural orbital concept has been applied to other than purely electronic wave functions. We find that the natural orbital expansion converges rapidly and that five or six terms are sufficient to reproduce the exact expectation values. Several plots are given of the orbitals so found and these allow a visualization of the somewhat abstract nonadiabatic wave function in a format more reminiscent of everyday quantum-mechanical pictures.
- Research Organization:
- Univ. of Ottawa, Canada
- OSTI ID:
- 6248499
- Journal Information:
- Int. J. Quant. Chem.; (United States), Journal Name: Int. J. Quant. Chem.; (United States) Vol. 15:5; ISSN IJQCB
- Country of Publication:
- United States
- Language:
- English
Similar Records
Nonadiabatic NO expansions for the ground state wave function of H{sub 2}{sup +}
Semiclassical quantization of nonadiabatic systems with hopping periodic orbits
New uniform semiclassical wave function for single surface and multisurface scattering
Journal Article
·
Fri Dec 30 23:00:00 EST 1994
· International Journal of Quantum Chemistry
·
OSTI ID:457941
Semiclassical quantization of nonadiabatic systems with hopping periodic orbits
Journal Article
·
Fri Feb 20 23:00:00 EST 2015
· Journal of Chemical Physics
·
OSTI ID:22416136
New uniform semiclassical wave function for single surface and multisurface scattering
Journal Article
·
Thu Sep 15 00:00:00 EDT 1983
· J. Chem. Phys.; (United States)
·
OSTI ID:5719810