A throry is developed. based on the generalized Iiirlwood treatment for static dipole polarizabilitics. for the calcularkm oi dgmmic dipole pohrizabilities. It is applied. using rather ~pprosimm SCF wavcfunctions. lo Hz. Nz. CO. HF. and CII, Tiw rcsuI:s. compared witit cspcriment. are of varied qu
Vibrational polarizabilities for H2+, H2 and N2
β Scribed by David M Bishop; Brenda Lam
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 348 KB
- Volume
- 134
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
General formulae for the purely vibrational contributions to the static polarizabilities A,, or, B,, 0, 76, and CM, ys are presented. As specific examples, the vibrational contributions to the 7, B, and C tensors for H;, Ha and N2 are calculated. In addition values of the hexadecapole moment for Hz at a series of internuclear distances are given.
Polarizability tensors are most conveniently defined by writing the energy of a molecule perturbed by a dis tant external charge as [l]
π SIMILAR VOLUMES
External polarization functions, a class of off-atom-center functions, are used to calculate the polarizability of the hydrogen molecule, Hf. Spherical Gaussians are optimized with respect to exponent and position to maximize the polarizability using the Hylleraas variation on second-order propertie
Infrared spectra of and of indicate weak to moderate NΓHAE AE AEN (N 2 H 5 ) 2 HGaF 6 AE 2H 2 O ( N 2 H 5 ) 2 HFeF 6 AE 2H 2 O hydrogen bonding. Data are interpreted in terms of a double minimum symmetrical potential well with a high barrier and statistical distribution of hydrogen in the minima on