Ab initio interaction potential of the spin-polarized manganese dimer

被引：7
|
作者：
Buchachenko, A. A. [1 ]
机构：
[1] Moscow MV Lomonosov State Univ, Lab Mol Struct & Quantum Mech, Dept Chem, Moscow 119991, Russia
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 459卷 / 1-6期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/j.cplett.2008.05.054
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：
Interaction potential of the manganese dimer in its lowest spin-polarized (11)Sigma(+)(u) state is investigated ab initio using the coupled cluster method including single, double and non-iterative triple excitations. Special care is taken of the core correlation and the basis set saturation, including extrapolation to the complete basis set limit. The calculations reveal weak dispersion bonding and the following potential parameters R-e approximate to 3.69 angstrom, D-e approximate to 540 cm (1), D-0 approximate to 520 cm (1), omega(e) approximate to 40 cm 1. Agreement with the experimental and other theoretical data is discussed. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：73 / 76
页数：4
相关论文
共 50 条
  • [1] Ab initio density functional theory for spin-polarized systems
    Bokhan, Denis
    Bartlett, Rodney J.
    CHEMICAL PHYSICS LETTERS, 2006, 427 (4-6) : 466 - 471
  • [2] Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
    Rivera-Julio, J.
    Hernandez-Nieves, A. D.
    JOURNAL OF LOW TEMPERATURE PHYSICS, 2015, 179 (1-2) : 3 - 8
  • [3] Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
    J. Rivera-Julio
    A. D. Hernández-Nieves
    Journal of Low Temperature Physics, 2015, 179 : 3 - 8
  • [4] Effect of exchange interaction on the spin-polarized bound states on metal surfaces: Ab initio study
    Brovko, O. O.
    Stepanyuk, V. S.
    Bruno, P.
    PHYSICAL REVIEW B, 2008, 78 (16)
  • [5] The ab initio density functional theory applied for spin-polarized calculations
    Smiga, Szymon
    Marusiak, Volodymyr
    Grabowski, Ireneusz
    Fabiano, Eduardo
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (05):
  • [6] Ab initio relativistic spin-polarized theory of angle-resolved photoemission
    Woods, M
    Ernst, A
    Strange, P
    Temmerman, WM
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2001, 13 (38) : 8607 - 8624
  • [7] Cobalt layers crystallized on the WC(100) surface: Spin-polarized ab initio study
    Zavodinsky, V. G.
    INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2011, 29 (02): : 184 - 187
  • [8] Spin-polarized electronic surface states of Re(0001): An ab-initio investigation
    Urru, Andrea
    Dal Corso, Andrea
    SURFACE SCIENCE, 2019, 686 : 22 - 29
  • [9] Electronic structure and spin coupling of the manganese dimer: The state of the art of ab initio approach
    Buchachenko, Alexei A.
    Chalasinski, Grzegorz
    Szczesniak, Malgorzata M.
    JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (02):
  • [10] Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
    Cho, JH
    Scheffler, M
    PHYSICAL REVIEW B, 1996, 53 (16): : 10685 - 10689
12345