Approximate density-functional calculations of spin densities in large molecular systems and complex solids

被引:79
|
作者
Köhler, C
Seifert, G
Gerstmann, U
Elstner, M
Overhof, H
Frauenheim, T
机构
[1] Deutsch Krebsforschungszentrum, Abt Mol Biophys, D-69120 Heidelberg, Germany
[2] Univ Paderborn, Fachbereich Phys, D-33095 Paderborn, Germany
关键词
D O I
10.1039/b105782k
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
We have extended an approximate density-functional based method to the calculation of spin densities and subsequently to electron paramagnetic hyperfine interactions. The isotropic hyperfine coupling constants of protons in molecules are calculated in quantitative agreement with experimental results and ab initio data. Qualitative agreement compared to ab initio data has also been found for other atoms in molecules and solid state systems.
引用
收藏
页码:5109 / 5114
页数:6
相关论文
共 50 条
  • [2] ACCURATE DENSITY-FUNCTIONAL CALCULATIONS ON LARGE SYSTEMS
    DUNLAP, BI
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 9 - PHYS
  • [3] Approximate occupation functions for density-functional calculations
    Nicholson, DMC
    Zhang, XG
    PHYSICAL REVIEW B, 1997, 56 (20): : 12805 - 12810
  • [4] Scaling the spin densities separately in density-functional theory
    Magyar, R.J.
    Whittingham, T.K.
    Burke, K.
    Physical Review A - Atomic, Molecular, and Optical Physics, 2002, 66 (02): : 1 - 022105
  • [5] Scaling the spin densities separately in density-functional theory
    Magyar, RJ
    Whittingham, TK
    Burke, K
    PHYSICAL REVIEW A, 2002, 66 (02)
  • [6] Density-functional and density-functional reaction field calculations of the molecular properties of phenol
    Cabral, BJC
    Fonseca, RGB
    Simoes, JAM
    CHEMICAL PHYSICS LETTERS, 1996, 258 (3-4) : 436 - 444
  • [7] Density-functional calculations of molecular electron affinities
    Takahata, Y
    Chong, DP
    JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 1999, 10 (05) : 354 - 358
  • [8] CONSTRAINED DENSITY-FUNCTIONAL CALCULATIONS FOR MAGNETIC SYSTEMS
    RICHTER, M
    NITZSCHE, U
    ESCHRIG, H
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1995, 140 : 207 - 208
  • [9] Density-functional, density-functional tight-binding, and wave function calculations on biomolecular systems
    Kubar, Tomas
    Jurecka, Petr
    Cerny, Jiri
    Rezac, Jan
    Otyepka, Michal
    Valdes, Haydee
    Hobza, Pavel
    JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (26): : 5642 - 5647
  • [10] THE CURRENT STATE OF DENSITY-FUNCTIONAL THEORY FOR MOLECULAR CALCULATIONS
    BAKER, J
    SCHEINER, AC
    ANDZELM, JW
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 150 - COMP