Calculation of ground and excited states for atoms with an open f-shell in the Hartree-Fock-Roothaan approximation

被引：0

作者：

Malykhanov, Yu. B. ^{[1
]}

Evseev, S. V. ^{[1
]}

机构：

[1] ME Evsevev Mordovian State Pedag Inst, Saransk 430007, Russia

来源：

JOURNAL OF APPLIED SPECTROSCOPY | 2008年 / 75卷 / 06期

关键词：

atomic orbital; Hartree-Fock method; energy; atom; open shell;

D O I：

10.1007/s10812-009-9132-z

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Application of the Roothaan-Bagus method (Hartree-Fock atomic theory) for atoms with one open f(n)-shell is considered. Energy values for lanthanide atoms in the ground and excited states are calculated by minimization methods of the first and second orders within the limits of Roothaan-Hartree-Fock atomic theory using orbital exponents of Slater-type atomic orbitals.

引用

页码：779 / 784

页数：6

共 50 条

[41] Calculation of electronic structure of a spherical quantum dot using a combination of quantum genetic algorithm and Hartree-Fock-Roothaan method
Cakir, Bekir
Oezmen, Ayhan
Atav, Uelfet
Yueksel, Hueseyin
Yakar, Yusuf
INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 2008, 19 (04): : 599 - 609
[42] Numerical study of the rutile band structure by the Hartree-Fock-Roothaan method in the CO LCAO approximation using the cyclic cluster model
Kazaryan, M. A.
Kuznetsov, S. G.
Obkhodsky, A. V.
Popov, A. S.
BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE, 2017, 44 (03) : 77 - 80
[43] IMPURITY CLUSTER STATES IN DISORDERED TWO-DIMENSIONAL SYSTEMS - A SELF-CONSISTENT HARTREE-FOCK-ROOTHAAN MODEL
DASILVA, AF
FABBRI, M
PHYSICAL REVIEW B, 1985, 32 (12): : 8144 - 8147
[44] HARTREE-FOCK EQUATIONS FOR OPEN-SHELL STATES
SILVERSTONE, HJ
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (09): : 4172 - 4180
[45] Application of Combined Hartree-Fock-Roothaan Theory to Isoelectronic Series of Atoms Using Noninteger n-Generalized Exponential Type Orbitals
Guseinov, I. I.
Erturk, M.
MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 2009, 61 (03) : 603 - 613
[46] A HARTREE-FOCK CALCULATION OF EXCITED STATES OF O16
BASSICHIS, WH
RIPKA, G
PHYSICS LETTERS, 1965, 15 (04): : 320 - +
[47] CALCULATION OF EFFECTS OF PERTURBATION IN EXCITED-STATES OF OPEN-SHELLS IN RESTRICTED HARTREE - FOCK METHOD
LUZANOV, AV
UMANSKII, VE
JOURNAL OF STRUCTURAL CHEMISTRY, 1977, 18 (01) : 3 - 8
[48] CALCULATION OF THE GEOMETRICAL PARAMETERS OF IMINOXY RADICALS BY THE UNRESTRICTED HARTREE-FOCK-ROOTHAAN METHOD .1. THE RADICAL H2CNO
BALAKINA, MY
ZUEV, MB
MOROZOVA, ID
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1988, 37 (12): : 2507 - 2511
[49] EXCITED-STATES FOR COULOMB-SYSTEMS IN THE HARTREE-FOCK APPROXIMATION
LEON, JF
COMMUNICATIONS IN MATHEMATICAL PHYSICS, 1988, 120 (02) : 261 - 268
[50] CALCULATIONS OF GEOMETRIC PARAMETERS OF NITROXIDE RADICALS H2NO, HFNO, AND F2NO BY THE UNRESTRICTED HARTREE-FOCK-ROOTHAAN METHOD
BALAKINA, MY
ZUEV, MB
MOROZOVA, ID
ILYASOV, AV
BULLETIN OF THE ACADEMY OF SCIENCES OF THE USSR DIVISION OF CHEMICAL SCIENCE, 1988, 37 (03): : 490 - 495

← 1 2 3 4 5 →