RELATIVISTICALLY PARAMETERIZED EXTENDED HUCKEL CALCULATIONS .8. DOUBLE-ZETA PARAMETERS FOR THE ACTINOIDS TH, PA, U, NP, PU, AND AM AND AN APPLICATION ON URANYL

被引：56

作者：

PYYKKO, P ^{[1
]}

LAAKSONEN, L ^{[1
]}

机构：

[1] SWEDISH UNIV ABO,DEPT PHYS CHEM,SF-20500 ABO 50,FINLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1984年 / 88卷 / 21期

关键词：

D O I：

10.1021/j150665a017

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：4892 / 4895

页数：4

共 28 条

[1] NOTE ON SCF CALCULATIONS OF VALENCE LEVELS IN HEAVY MOLECULES [J].

BORING, M ;

WOOD, JH .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (01) :392-399

[2] ON THE NATURE OF THE 1ST EXCITED-STATES OF THE URANYL-ION [J].

DEKOCK, RL ;

BAERENDS, EJ ;

BOERRIGTER, PM ;

SNIJDERS, JG .

CHEMICAL PHYSICS LETTERS, 1984, 105 (03) :308-316

[3] ELECTRONIC-STRUCTURE OF THE URANYL-ION .3. THEORY [J].

DENNING, RG ;

SNELLGROVE, TR ;

WOODWARK, DR .

MOLECULAR PHYSICS, 1979, 37 (04) :1109-1143

[4]

Desclaux J. P., 1974, Atomic Data and Nuclear Data Tables, V12, P311, DOI 10.1016/0092-640X(73)90020-X

[5] MULTICONFIGURATION RELATIVISTIC DIRAC-FOCK PROGRAM [J].

DESCLAUX, JP .

COMPUTER PHYSICS COMMUNICATIONS, 1975, 9 (01) :31-45

[6]

GLEBOV VA, 1983, ELECTRONIC STRUCTURE

[7]

GLEBOV VA, 1981, KOORD KHIM, V7, P586

[8]

GLEBOV VA, 1981, KOORDINATS KHIM, V7, P1664

[9]

Grechukhin D. P., 1980, Pis'ma v Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki, V31, P627

[10] AB-INITIO STUDIES OF THE ELECTRONIC-STRUCTURE OF UF6, UF6+, AND UF-6 USING RELATIVISTIC EFFECTIVE CORE POTENTIALS [J].

HAY, PJ ;

WADT, WR ;

KAHN, LR ;

RAFFENETTI, RC ;

PHILLIPS, DH .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (04) :1767-1779

← 1 2 3 →