The point charge model of nuclear quadrupoles: How and why does it work

Citation
V. Kello et Aj. Sadlej, The point charge model of nuclear quadrupoles: How and why does it work, J CHEM PHYS, 112(2), 2000, pp. 522-526
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
112
Issue
2
Year of publication
2000
Pages
522 - 526
Database
ISI
SICI code
0021-9606(20000108)112:2<522:TPCMON>2.0.ZU;2-0
Abstract
The point charge model of nuclear quadrupoles is analyzed beyond the multip ole approximation. The effect of the short-range expansion terms is shown t o be responsible for the contamination of the calculated electric field gra dients. Several regularities observed in earlier numerical calculations are elucidated and their analysis helps to devise proper computational strateg ies. The use of the point charge nuclear quadrupole model is strongly advoc ated in approximate relativistic calculations of electric field gradients a t heavy nuclei. (C) 2000 American Institute of Physics. [S0021-9606(00)0040 2-5].