ELECTRIC POLARIZABILITY OF SOME DIATOMIC MOLECULES
A variation-perturbation method is employed for the calculation of the electric polarizability tensor of a series of diatomic molecules (H/sub 2/, Li/ sub 2/, N/sub 2/, LiH, HF, LiF, CO). SCF-LCAO-MO functions were used as unperturbed solutions and appropriately orthogonalized perturbation functions were introduced to account for the effect of the electric field. For the three molecules (H/sub 2/, N/sub 2/, CO) for which experimental data are available, reasonable agreement between the theoretical and the measured values was obtained. However, the calculations appear to somewhat overestimate the electric polarizability, particularly so for the parallel component of the tensor; possible theoretical refinements to reduce the error are discussed. (auth)
- Research Organization:
- Columbus Univ., New York
- Sponsoring Organization:
- USDOE
- NSA Number:
- NSA-17-040799
- OSTI ID:
- 4694638
- Journal Information:
- Journal of Chemical Physics (U.S.), Journal Name: Journal of Chemical Physics (U.S.) Vol. Vol: 39; ISSN JCPSA
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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