𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Average dipole polarizabilities from the unsold approximation and ab initio data

✍ Scribed by Maurice G. Sylvain; I.G. Csizmadia

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
604 KB
Volume
136
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

An approximate static dipole pdlarizability equation is developed on the basis of the Unsold approximation, and is cast in closed shell LCAO MO SCF formalism. A brief study is made of the use of Koopmans' theorem as a means of obtaining an average ionization energy, necessary in the polarizability equation presented. Average polarizabilities for the systems He, Ne, HZ, HF, H20, NH3, CH4, HCN, Nz, CzH2, CzH4, C2H6, C6H6, and CLHSF are calculated from the dipole polarizability expression developed using a small 4-3 1G basis set level. Results show good agreement with experimental data.

πŸ“œ SIMILAR VOLUMES

The ab initio dipole moment and static p
The ab initio dipole moment and static polarizabilities of hydrogen peroxide
✍ Jacek Koput πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 397 KB

The dipole moment, static polarizability and hyperpolarizabilities of hydrogen peroxide, H202, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T). The dependence of the calculated properties on the torsional HOOH angle is discussed. At the CCSD(T)/au