ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD .2. 1ST-ROW MOLECULES

被引：29

作者：

CHANG, TC

HABITZ, P

SCHWARZ, WHE

机构：

[1] GESAMT HSCH,FACHBEREICH CHEM,D-5900 SIEGEN 21,FED REP GER

[2] UNIV BONN,LEHRSTUHL THEORET CHEM,D-5300 BONN 1,FED REP GER

来源：

THEORETICA CHIMICA ACTA | 1977年 / 44卷 / 01期

关键词：

D O I：

10.1007/BF00548029

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

页码：61 / 76

页数：16

共 57 条

[1] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1970, 17 (05): : 348 - &
[2] CAPABILITY OF PSEUDOPOTENTIAL METHODS TO SIMULATE ALL-ELECTRON CALCULATIONS WITH FLOATING SPHERICAL GAUSSIAN ORBITALS
BARTHELAT, JC
DURAND, P
[J]. CHEMICAL PHYSICS LETTERS, 1976, 40 (03) : 407 - 409
[3] BARTHELAT JC, TO BE PUBLISHED
[4] MODEL POTENTIAL CALCULATIONS FOR HF AND HCL
BONIFACIC, V
HUZINAGA, S
[J]. CHEMICAL PHYSICS LETTERS, 1975, 36 (05) : 573 - 575
[5] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS
CADE, PE
SALES, KD
WAHL, AC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) : 1973 - &
[6] ACCURACY AND LIMITATIONS OF PSEUDOPOTENTIAL METHOD
CHANG, TC
HABITZ, P
PITTEL, B
SCHWARZ, WHE
[J]. THEORETICA CHIMICA ACTA, 1974, 34 (04): : 263 - 275
[7] STUDY OF STRUCTURE OF MOLECULAR COMPLEXES .1. ENERGY SURFACE OF A WATER MOLECULE IN FIELD OF A LITHIUM POSITIVE-ION
CLEMENTI, E
POPKIE, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (03) : 1077 - &
[8] CORRINGTON PJ, 1973, MOL PHYS, V26, P705
[9] EXACT AND SEMIEMPIRICAL ANALYSIS OF GENERALIZED-RANDOM-PHASE-APPROXIMATION OPTICAL POTENTIAL
CSANAK, G
TAYLOR, HS
[J]. PHYSICAL REVIEW A, 1972, 6 (05): : 1843 - &
[10] GENERAL PSEUDOPOTENTIAL MODEL FOR MOLECULES WITH MANY VALENCE-ELECTRONS
DIXON, RN
HUGO, JMV
[J]. MOLECULAR PHYSICS, 1975, 29 (03) : 953 - 970

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