near Munrch, Federal Republic of Gwmany and Andrzej 3. SADLEJ Received 11 October lPg4;in f& form 3 December 1984 The multipole moments and polanrabilities of methane are calculated by using the finit.e-tield pert&&on approach withh the Hartree-Fock SCF approximation and a large, proper&oriented an
Electric multipole moments and quadrupole polarizability of chlorine
β Scribed by George Maroulis
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 517 KB
- Volume
- 199
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The electric quadrupole ((3) and hexadecapole (a) moment, and the quadrupole polarizability ( Cas& of chlorine were ob tained from finite-field self-consistent field and Meller-Plcsset perturbation theory calculations. The quadrupole and hexadecapolemoments arequite wellapproximated, in atomicunits, by B(R) =2.244+1.907(R-R.
π SIMILAR VOLUMES
We report electric multipole moments and (hyper)polarizabilities for the haloethynes HCCX, X = F, Cl, Br, and I. The molecular properties have been obtained from finite-field self-consistent field, MΓΈller-Plesset perturbation theory and coupled cluster calculations with large, carefully optimized ba
## Abstract A method to compute distributed dipoleβquadrupole polarizabilities is suggested. The method is based on numerical differentiation of distributed quadrupole moments, using finite field perturbation calculations. It is tested using two different multicenter multipole expansions, and compa