ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A second-quantization formalism combined with a hypervirial theorem is used to derive new recurrence relations for one-dimensional harmonic oscillator matrix elements. The most general case of 〈m|f(â, â+)|n〉 is considered, and the recurrence relations forf(â, â) = Xk, exp(-βX), and exp(-X2) are given as examples. The relations obtained are considerably simpler than those derived by using only the hypervirial theorem; comparatively, the recurrence relations presented here have the advantage of avoiding the use of the quantum mechanical sum-rules when determining initial matrix elements. The proposed procedure can be used to determine the recurrence relations for other potentials as well as to evaluate the two-center integrals.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560290211
Permalink
