Universal R12 suited basis sets for atoms from lithium to fluorine

被引:20
作者
Kedzuch, S
Noga, J [1 ]
Valiron, P
机构
[1] Slovak Acad Sci, Inst Inorgan Chem, SK-84536 Bratislava, Slovakia
[2] Comenius Univ, Dept Phys & Theoret Chem, Fac Nat Sci, SK-84215 Bratislava, Slovakia
[3] Univ Grenoble 1, CNRS, Astrophys Lab, UMR 5571, F-38041 Grenoble, France
关键词
D O I
10.1080/00268970412331332952
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
Extended basis sets suitable for explicitly correlated R12 calculations have been constructed for the first row atoms from Li to F. These should have a fairly universal character, being defined as a compromise to describe atomic ground states and both the positive and negative ions. At the same time, the potential to create numerical instabilities is minimized. Energies with the final 'universal' basis sets differ at the 10(-5)-10(-6) E-h level from the 'R12 optimal' energies for individual systems and provide both very good ionization potentials and electron affinities.
引用
收藏
页码:999 / 1005
页数:7
相关论文
共 41 条
[1]   HIGH-RESOLUTION DETERMINATION OF THE ELECTRON-AFFINITY OF FLUORINE AND BROMINE USING CROSSED ION AND LASER-BEAMS [J].
BLONDEL, C ;
CACCIANI, P ;
DELSART, C ;
TRAINHAM, R .
PHYSICAL REVIEW A, 1989, 40 (07) :3698-3701
[2]   GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].
CHAKRAVORTY, SJ ;
GWALTNEY, SR ;
DAVIDSON, ER ;
PARPIA, FA ;
FISCHER, CF .
PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670
[3]   RELATIVISTIC CORRECTIONS TO THE ATOMIC ELECTRON-AFFINITIES [J].
DELAVEGA, JMG .
PHYSICAL REVIEW A, 1995, 51 (03) :2616-2618
[4]   ELECTRON-AFFINITIES OF B, AL, BI, AND PB [J].
FEIGERLE, CS ;
CORDERMAN, RR ;
LINEBERGER, WC .
JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (02) :1513-1515
[5]   IR PHOTODETACHMENT MEASUREMENTS NEAR THRESHOLDS OF C- [J].
FELDMANN, D .
CHEMICAL PHYSICS LETTERS, 1977, 47 (02) :338-340
[6]   A FORMULATION OF MULTIPLE-REFERENCE CI WITH TERMS LINEAR IN THE INTERELECTRONIC DISTANCES [J].
GDANITZ, RJ .
CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) :253-260
[7]   Electron affinity of Li: A state-selective measurement [J].
Haeffler, G ;
Hanstorp, D ;
Kiyan, I ;
Klinkmuller, AE ;
Ljungblad, U ;
Pegg, DJ .
PHYSICAL REVIEW A, 1996, 53 (06) :4127-4131
[8]   SIZE-CONSISTENT BRUECKNER THEORY LIMITED TO DOUBLE SUBSTITUTIONS [J].
HANDY, NC ;
POPLE, JA ;
HEADGORDON, M ;
RAGHAVACHARI, K ;
TRUCKS, GW .
CHEMICAL PHYSICS LETTERS, 1989, 164 (2-3) :185-192
[10]   ORBITAL-INVARIANT FORMULATION OF THE MP2-R12 METHOD [J].
KLOPPER, W .
CHEMICAL PHYSICS LETTERS, 1991, 186 (06) :583-585