Hyperspherical angular adiabatic separation for three-electron atomic systems
- Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, Caixa Postal 369, 13 560-970 Sao Carlos, Sao Paulo (Brazil)
The hypothesis of treating three-electron systems as a two-electron core plus a bound electron in the hyperspherical adiabatic approach introduces a second adiabatic separation into hyperangular equations. Differently from the main radial-angular hyperspherical adiabatic separation, the resulting couplings are necessary to guarantee permutational and rotational invariance of the Hamiltonian. Thus, any kind of approximation, disregarding such couplings, represents a loss of symmetry. This paper explores the consequences of such approximations in the potential curve calculations for the lithium atom, showing that this symmetry breaking is quite smooth and can be recovered within a good precision adding few couplings to the system of angular differential equations.
- OSTI ID:
- 20633784
- Journal Information:
- Physical Review. A, Vol. 67, Issue 2; Other Information: DOI: 10.1103/PhysRevA.67.024501; (c) 2003 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
Similar Records
Separability of molecular potential surfaces in hyperspherical coordinates via adiabatic approximation
Non-adiabatic quantum reactive scattering in hyperspherical coordinates