Using a Gelfand-Tsetlin N-electron basis and a graphical unitary group approach, an efficient method is derived for the calculation of generalized overlap amplitudes of the form Xj,"' = (Y""'(N-l)lrE,,l%r'Y'o'(N)),where Y""(N-l)and!r'fO'(N)denote complete active space wavefunctions and p is a core o
Generalized overlap amplitudes for the lithium atom
β Scribed by Robert C. Morrison; Jerry R. Mizell Jr.; Orville W. Day Jr.
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 417 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
β¦ Synopsis
Generalized overlap amplitudes (GOAS) are calculated between the lithium atom and several states of Li+. An examination of the long-range behavior of the GOAS indicates that they are coupled, appearing to have the same exponential decay at large Y. At intermediate distances from the nucleus, the GOAS decay with their unique exponential rate and the decay rates only merge at large Y. Although many of the GOAS appear to be similar, their distinctness indicates that they may, in fact, be linearly independent.
π SIMILAR VOLUMES
The wave function of a system may be expanded in terms of eigenfunctions of the N -1 electron Hamiltonian times one-particle functions known as generalized overlap amplitudes (GOAS). The one-electron operator whose eigenfunctions are the GOAS is presented, without using an energy-dependent term as i
The cal&tion of the best hybrid atomic orbitale by the maximum overlap methad is elaborated fir the molecular. system ofpolycentic character. The variational procedure is used to maximize~the yeighted suti & the overlap in& gralr