IMPROVED ABINITIO EFFECTIVE POTENTIALS FOR AR, KR, AND XE WITH APPLICATIONS TO THEIR HOMONUCLEAR DIMERS

被引:64
作者
CHRISTIANSEN, PA
PITZER, KS
LEE, YS
YATES, JH
ERMLER, WC
WINTER, NW
机构
[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,BERKELEY,CA 94720
[2] UNIV CHICAGO,JAMES FRANCK INST,DEPT CHEM,CHICAGO,IL 60637
[3] STEVENS INST TECHNOL,DEPT CHEM & CHEM ENGN,HOBOKEN,NJ 07030
[4] UNIV CALIF LAWRENCE LIVERMORE LAB,THEORET & MOLEC PHYS GRP,LIVERMORE,CA 94550
关键词
D O I
10.1063/1.441941
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
引用
收藏
页码:5410 / 5415
页数:6
相关论文
共 16 条
[1]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786
[2]   IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS [J].
CHRISTIANSEN, PA ;
LEE, YS ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) :4445-4450
[3]   ELECTRONIC-STRUCTURE FOR THE GROUND-STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS [J].
CHRISTIANSEN, PA ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (10) :5160-5163
[4]   A STUDY OF THE ACCURACY OF THE PSEUDOPOTENTIAL FORMALISM [J].
DAS, G .
CHEMICAL PHYSICS LETTERS, 1980, 71 (02) :202-206
[5]   MODIFIED PSEUDOPOTENTIAL APPROACH TO HEAVY-ATOMIC MOLECULAR SYSTEMS - APPLICATION TO X2-SIGMA+1-2,A2-PI1-2, AND A2-PI3-2 STATES OF HGH MOLECULE [J].
DAS, G ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (11) :4672-4679
[6]   MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM [J].
DESCLAUX, JP .
COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) :31-45
[7]   ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .2. POTENTIAL-ENERGY CURVES FOR XE-2, XE+2, AND XE-STAR-2 [J].
ERMLER, WC ;
LEE, YS ;
PITZER, KS ;
WINTER, NW .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (03) :976-983
[8]  
FISCHER CF, 1977, HARTREE FOCK METHOD, pCH2
[9]   MODEL POTENTIAL SCF CALCULATIONS ON CL2, BR2, AND I2 [J].
GROPEN, O ;
HUZINAGA, S ;
MCLEAN, AD .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) :402-406
[10]   ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS .2. ALL-ELECTRON COMPARISONS AND MODIFICATIONS OF PROCEDURE [J].
HAY, PJ ;
WADT, WR ;
KAHN, LR .
JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (07) :3059-3066