ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .1. FORMALISM AND APPLICATIONS TO XE AND AU ATOMS

被引：222

作者：

LEE, YS

ERMLER, WC

PITZER, KS

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1977年 / 67卷 / 12期

关键词：

D O I：

10.1063/1.434793

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：5861 / 5876

页数：16

共 50 条

[21] CORE VALENCE PARTITION AND RELATIVISTIC EFFECTS IN EFFECTIVE POTENTIALS FOR TRANSITION-METALS
PACIOS, LF
CALZADA, PG
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 34 (03) : 267 - 277
[22] Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds
Xu, Xuefei
Truhlar, Donald G.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (09) : 2766 - 2779
[23] Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn
Mosyagin, NS
Titov, AV
Latajka, Z
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1997, 63 (06) : 1107 - 1122
[24] Generalized Relativistic Effective Core Potential: Gaussian Expansions of Potentials and Pseudospinors for Atoms Hg Through Rn
Mosyagin, N. S.
Titov, A. V.
Latajka, Z.
International Journal of Quantum Chemistry, 63 (06):
[25] ABINITIO CALCULATIONS INCLUDING RELATIVISTIC EFFECTS FOR AG-2, AU-2, AGAU, AGH, AND AUH
ROSS, RB
ERMLER, WC
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (24): : 5202 - 5206
[26] CORE VALENCE CORRELATIONS AND RELATIVISTIC EFFECTS IN HEAVY-ATOMS FOR MOLECULAR APPLICATIONS
DURAND, P
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (04) : 915 - 935
[27] A PARTICLE GRID METHOD FOR GENERAL RELATIVISTIC HYDRODYNAMICS .1. FORMALISM AND TEST APPLICATIONS
DUBAL, MR
CLASSICAL AND QUANTUM GRAVITY, 1991, 8 (03) : 453 - 475
[28] Effective Hamiltonian for near-degenerate states in direct relativistic perturbation theory .1. Formalism
Rutkowski, A
Schwarz, WHE
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (21): : 8546 - 8552
[29] KRAMERS RESTRICTED HARTREE-FOCK METHOD FOR POLYATOMIC-MOLECULES USING ABINITIO RELATIVISTIC EFFECTIVE CORE POTENTIALS WITH SPIN ORBIT OPERATORS
LEE, SY
LEE, YS
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (05) : 595 - 601
[30] GROUND-STATE PROPERTIES OF ALKALI DIMERS AND THEIR CATIONS (INCLUDING THE ELEMENTS LI, NA, AND K) FROM ABINITIO CALCULATIONS WITH EFFECTIVE CORE POLARIZATION POTENTIALS
MULLER, W
MEYER, W
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07): : 3311 - 3320

← 1 2 3 4 5 →