Large-core vs. small-core pseudopotentials:: A case study for Au2

被引：10
|
作者：
Stoll, Hermann [1 ]
机构：
[1] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 429卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2006.07.083
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：
Large-core pseudopotentials as well as model potentials may fail to properly describe bonding properties of molecules for two main reasons: (a) cores cannot be considered as frozen, and (b) core overlap cannot be neglected. This is illustrated for the case of the Au-2 molecule, and it is shown how the errors can be substantially reduced by efficiently combining information from large-core and small-core calculations. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：289 / 293
页数：5
相关论文
共 50 条
  • [21] Multioctave infrared supercontinuum generation in large-core As2S3 fibers
    Theberge, Francis
    Thire, Nicolas
    Daigle, Jean-Francois
    Mathieu, Pierre
    Schmidt, Bruno E.
    Messaddeq, Younes
    Vallee, Real
    Legare, Francois
    OPTICS LETTERS, 2014, 39 (22) : 6474 - 6477
  • [22] Managed care clinical Corner: A case for large-core biopsy procedures in the diagnosis of breast cancer
    Kessler, H
    Smith, RL
    AMERICAN JOURNAL OF MANAGED CARE, 1998, 4 (09): : 1311 - 1316
  • [23] Systematically convergent basis sets with relativistic pseudopotentials.: II.: Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
    Peterson, KA
    Figgen, D
    Goll, E
    Stoll, H
    Dolg, M
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (21): : 11113 - 11123
  • [24] Breakdown of the pseudopotential approximation for magnetizabilities and electric multipole moments. II. The importance of gauge invariance for large-core semi-local pseudopotentials
    Schwerdtfeger, Peter
    van Wuellen, Christoph
    Cheeseman, James R.
    JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (01):
  • [25] Study on the output characteristics of a large-core Yb-doped double clad fiber laser
    Su, HX
    Guo, QL
    Lu, KC
    HIGH-POWER LASERS AND APPLICATIONS III, 2004, 5627 : 453 - 460
  • [26] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .3. GROUND-STATE AU2 CALCULATIONS
    LEE, YS
    ERMLER, WC
    PITZER, KS
    MCLEAN, AD
    JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (01): : 288 - 292
  • [27] Usefulness of large-core needle biopsy in the study of parenchimal distortions of the breast: A 7-year review
    Ramos, R
    Salvador, RT
    Dominguez, O
    Duran, A
    Pinaya, S
    Lirola, J
    RADIOLOGY, 2001, 221 : 520 - 520
  • [28] Core competencies for diversifying: case study of a small business
    Trott, Paul
    Maddocks, Tom
    Wheeler, Colin
    STRATEGIC CHANGE-BRIEFINGS IN ENTREPRENEURIAL FINANCE, 2009, 18 (1-2): : 27 - 43
  • [29] MYOEPITHELIAL LESIONS OF THE BREAST - IMAGING CHARACTERISTICS AND DIAGNOSIS WITH LARGE-CORE NEEDLE-BIOPSY IN 2 CASES
    DOYLE, AJ
    ALDER, SL
    ROHR, LR
    RADIOLOGY, 1994, 193 (03) : 787 - 788
  • [30] 四核之争 AMD Barcelona vs. Intel Core 2 Quad
    飞雪
    电脑迷, 2007, (20) : 32 - 33
12345