Pseudo-potential calculation of atomic interactions

被引:72
作者
Dalgarnu, A. [1 ,3 ]
Bottcher, C. [2 ,3 ]
Victor, G. A.
机构
[1] Harvard Univ, Coll Observ, Cambridge, MA 02138 USA
[2] GCA Corp, Div Technol, Bedford, MA USA
[3] Smithsonian Astrophys Observ, Cambridge, MA USA
关键词
D O I
10.1016/0009-2614(70)80304-9
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The use of atomic pseudo-potentials in calculations of atomic interactions is briefly discussed. It is shown that an appropriate choice of pseudo-potential leads to the appearance of the van der Waals interactions in first order. Care is needed in the choice of the core-core interaction potential lest spurious long-range forces appear. Explicit calculations are reported for the (2)Sigma(+)(g) and (2)Sigma(+)(u) ground states of Li-2(+) and comparision made with the results of conventional calculations. High accuracy is obtained over a wide range of internuclear separations.
引用
收藏
页码:265 / 267
页数:3
相关论文
共 5 条
[1]  
BARDSLEY JN, IN PRESS PHYS REV LE
[3]   VANDERWAALS COEFFICIENTS FOR GROUND AND METASTABLE STATES OF HE AND LI+ [J].
DALGARNO, A ;
VICTOR, GA .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1982-&
[4]   VANDERWAALS FORCES [J].
DALGARNO, A ;
KINGSTON, AE .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1959, 73 (471) :455-464
[5]  
Weeks J. D., 1969, ADV CHEM PHYS, V16, P283