ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The calculations by the diagonal and the off-diagonal hypervirial relations and by the sufficient conditions for these relations have been performed for the one-dimensional box potential and the harmonic oscillator models. In the case of the box potential model, the variation method gave the unsymmetrical wave functions for trial functions though it gave the best energies, but some of these hypervirial calculations gave the symmetrical functions and therefore they showed the exact expectation values of x, though they did not give the best energies. On the contrary, in the case of the harmonic oscillator model such a discrepancy for wave function and excitation energy did not happen. For the box potential model the expectation values of some operators were evaluated and compared with the results by the exact solution and the variation method. A weakness of the off-diagonal hypervirial calculation was pointed out and the removal of this weakness was tried. The effectiveness of these calculations were investigated.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560210303
