Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol
SCF calculations of the quadrupole moment and polarizability derivatives in the symmetric stretching mode of CS2
β Scribed by J.H. Williams; R.D. Amos
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 219 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
There 3re nt.m\ reasons for aIadaririg t!w muittpole moments and polrrri~~bilitres oi zi ns~~ltk~rk 1s these are itllprt;lrit :I) topics sit<It 1s mokcufx irtter-
π SIMILAR VOLUMES
Recewed 27 July 1981 Quadratic. cubic and quartic force constants assocmted v&h the proton bridge of F-H ..NCH. and derivatwes, up to thud order, of the electric &pole moment have been computed at the SCF level. 6-31 spht-valence and 00~6~) Dunning basis sets have been used to mvestigate the related
A series of hi&-level correlated calculations of the electric field gradient at the ti nucleus have been performed for LiH, LiF, and LiCl. The present results lead to a refined "molecular" value of the nuclear quadrupole moment of'Li, Q( 'Li) = -4.01 e fm' which is in excellent agreement with the mo
The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli