ISSN:
1432-2234
Keywords:
Perturbative methods
;
Perturbative analysis curves
;
H2
;
LiH
;
FH
;
F2
;
Single bonds
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A new perturbative procedure is analyzed numerically for four single bonded diatomic molecules. The starting model is the second-quantized self-consistent Heitler-London model. The unperturbed function is a four-determinant Bardeen-Cooper-Schrieffer function. The model Hamiltonian is the ordinary Hamiltonian plus linear and quadratic powers of a two-level number operator. Parameters which multiply the additional terms are chosen to enforce particle-number symmetry. Convergence of the perturbative series for the energy as a function of internuclear distance is reasonable: third-order corrections are about an order of magnitude smaller than second-order corrections; total corrections through third order are about two orders of magnitude smaller than first-order energies.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01117402
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