The variational intermediate Hamiltonian approach is developed on the basis of the quasi-Rayleigh-Schrijdinger quasidegenerate perturbation theory. The results of test applications to ab initio calculations of molecular excited states are discussed. The new approach is able to produce rapidly and mo
Convergence of Essential Spectra for Intermediate Hamiltonians
โ Scribed by Beattie, Christopher
- Book ID
- 118199893
- Publisher
- Society for Industrial and Applied Mathematics
- Year
- 1985
- Tongue
- English
- Weight
- 868 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0036-1410
- DOI
- 10.1137/0516035
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๐ SIMILAR VOLUMES
## Abstract The methods of intermediate Hamiltonians and of inner projections for the determination of lower bounds of eigenvalues of a Hermitian operator __H__ are analysed and reformulated as linear matrix problems. Submatrices T which are only defined implicitly through the product TT^dฬ^ are be
A clsssical Iunit. which is amenable to a geometrical interpretation, is discussed for the vibron model of molecular vibrotational spectrs. Both diatornic and triatomic molecules are considered. An e~mple of a coupling between the two stretching modes of a linwr triatomic is examined in detail.
An application of the intermediate Hamiltonian method is reported in estimation of the lower bounds to the potential energy curve of the hydrogen molecule ion. An improvement of the method and its limitation are also discussed.