ISSN:
1432-2234
Keywords:
31.10.+z
;
71.10.+x
;
31.15.+q
;
Perturbative methods
;
Potential energy curves
;
H2
;
LiH
;
FH
;
F2
;
Single bonds
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary A new perturbative method is applied to single bonds. The starting model is the second-quantized self-consistent Heitler-London model. The unperturbed function is a four-determinant Bardeen-Cooper-Schrieffer function. Perturbative corrections are computed with renormalized Feynman diagrams. Convergence is satisfactory by third order. Calculated (experimental) dissociation energies in eV are 4.61 (4.75) for H2, 2.37 (2.52) for LiH, 6.22 (6.13) for FH, and 1.88 (1.66) for F2. Calculated (experimental) equilibrium bond distances in Å are 0.739 (0.741) for H2, 1.598 (1.596) for LiH, 0.903 (0.917) for FH, and 1.395 (1.412) for F2. Calculated (experimental) vibrational frequencies in cm−1 are 4578 (4401) for H2, 1396 (1406) for LiH, 4447 (4138) for FH, and 927 (916) for F2. Other spectroscopic constants agree with experiment to within 11% except for anharmonicities which differ from experiment by up to 20%.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01117401
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