Physics – Chemical Physics
Scientific paper
2005-08-24
Advances in Atomic, Molecular and Optical Physics, v. 51, Edited by H.H. Stroke, Elsevier (2005), pp. 93-238.
Physics
Chemical Physics
99 pages, 29 figures, review article, to appear in Advances in Atomic, Molecular and Optical Physics
Scientific paper
In this review we first discuss extension of Bohr's 1913 molecular model and show that it corresponds to the large-D limit of a dimensional scaling (D-scaling) analysis, as developed by Herschbach and coworkers. In a separate but synergetic approach to the two-electron problem, we summarize recent advances in constructing analytical models for describing the two-electron bond. The emphasis here is not maximally attainable numerical accuracy, but beyond textbook accuracy as informed by physical insights. We demonstrate how the interplay of the cusp condition, the asymptotic condition, the electron-correlation, configuration interaction, and the exact one electron two-center orbitals, can produce energy results approaching chemical accuracy. Reviews of more traditional calculational approaches, such as Hartree-Fock, are also given. The inclusion of electron correlation via Hylleraas type functions is well known to be important, but difficult to implement for more than two electrons. The use of the D-scaled Bohr model offers the tantalizing possibility of obtaining electron correlation energy in a non-traditional way.
Chen Goong
Chin Siu A.
Dou Yusheng
Kapale Kishore T.
Kim Moochan
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