CORE VALENCE PARTITION AND RELATIVISTIC EFFECTS IN EFFECTIVE POTENTIALS FOR TRANSITION-METALS

被引：10

作者：

PACIOS, LF ^{[1
]}

CALZADA, PG ^{[1
]}

机构：

[1] UNIV COMPLUTENSE MADRID,FAC QUIM,DEP QUIM FIS,E-28040 MADRID,SPAIN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1988年 / 34卷 / 03期

关键词：

D O I：

10.1002/qua.560340308

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：267 / 277

页数：11

共 30 条

[1] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU
BACHELET, GB
HAMANN, DR
SCHLUTER, M
[J]. PHYSICAL REVIEW B, 1982, 26 (08): : 4199 - 4228
[2] NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS
BARTHELAT, JC
DURAND, P
SERAFINI, A
[J]. MOLECULAR PHYSICS, 1977, 33 (01) : 159 - 180
[3] VALENCE CORRELATION IN THE S2DN, SDN+1, AND DN+2 STATES OF THE 1ST-ROW TRANSITION-METAL ATOMS
BOTCH, BH
DUNNING, TH
HARRISON, JF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (07) : 3466 - 3476
[4] THEORETICAL DIPOLE-MOMENTS FOR THE 1ST-ROW TRANSITION-METAL HYDRIDES
CHONG, DP
LANGHOFF, SR
BAUSCHLICHER, CW
WALCH, SP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) : 2850 - 2860
[5] IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS
CHRISTIANSEN, PA
LEE, YS
PITZER, KS
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) : 4445 - 4450
[6] Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[7] APPROXIMATE RELATIVISTIC CORRECTIONS TO ATOMIC RADIAL WAVE-FUNCTIONS
COWAN, RD
GRIFFIN, DC
[J]. JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1976, 66 (10) : 1010 - 1014
[8] Desclaux J. P., 1974, Atomic Data and Nuclear Data Tables, V12, P311, DOI 10.1016/0092-640X(73)90020-X
[9] MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM
DESCLAUX, JP
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) : 31 - 45
[10] CORE VALENCE CORRELATIONS AND RELATIVISTIC EFFECTS IN HEAVY-ATOMS FOR MOLECULAR APPLICATIONS
DURAND, P
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (04) : 915 - 935

← 1 2 3 →