ABINITIO CALCULATIONS INCLUDING RELATIVISTIC EFFECTS FOR AG-2, AU-2, AGAU, AGH, AND AUH

被引：77
|
作者：
ROSS, RB [1 ]
ERMLER, WC [1 ]
机构：
[1] STEVENS INST TECHNOL,DEPT CHEM & CHEM ENGN,HOBOKEN,NJ 07030
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1985年 / 89卷 / 24期
关键词：
D O I：
10.1021/j100270a017
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
收藏
页码：5202 / 5206
页数：5
相关论文
共 50 条
  • [31] INTERMOLECULAR POTENTIAL FUNCTION INCLUDING ANISOTROPIC TERMS FOR AMMONIA CU-2+ BASED ON ABINITIO CALCULATIONS
    KROEMER, RT
    MICHOPOULOS, Y
    RODE, BM
    ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1990, 45 (11-12): : 1303 - 1308
  • [32] ABINITIO MOLECULAR-ORBIT CALCULATIONS FOR PT, PTH AND PTH2 USING A RELATIVISTIC PSEUDOPOTENTIAL FOR PT
    RASCH, G
    TOBISCH, S
    ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-LEIPZIG, 1988, 269 (06): : 1201 - 1212
  • [33] First Principles Calculations Toward Understanding SERS of 2,2-Bipyridyl Adsorbed on Au, Ag, and Au-Ag Nanoalloy
    Takenaka, Masato
    Hashimoto, Yoshikazu
    Iwasa, Takeshi
    Taketsugu, Tetsuya
    Seniutinas, Gediminas
    Balcytis, Armandas
    Juodkazis, Saulius
    Nishijima, Yoshiaki
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 40 (08) : 925 - 932
  • [34] ROLE OF PHOSPHINE-LIGANDS IN GOLD CLUSTER CHEMISTRY - RELATIVISTIC SCF CALCULATIONS ON AU2 AND AU2(PH3)2
    SCHWERDTFEGER, P
    BOYD, PDW
    INORGANIC CHEMISTRY, 1992, 31 (02) : 327 - 329
  • [35] RELATIVISTIC AND ELECTRON-CORRELATION CONTRIBUTIONS IN ATOMIC AND MOLECULAR-PROPERTIES - BENCHMARK CALCULATIONS ON AU AND AU2
    SCHWERDTFEGER, P
    CHEMICAL PHYSICS LETTERS, 1991, 183 (05) : 457 - 463
  • [36] ELECTRON CORRELATION AND RELATIVISTIC EFFECTS IN THE COINAGE METAL-COMPOUNDS .2. HETERONUCLEAR DIMERS - CUAG, CUAU, AND AGAU
    KELLO, V
    SADLEJ, AJ
    JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (08): : 2991 - 2999
  • [37] ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON PT, PTH AND PTH2 WITH A QUASI-RELATIVISTIC PSEUDOPOTENTIAL FOR PT
    TOBISCH, S
    RASCH, G
    CHEMICAL PHYSICS LETTERS, 1990, 166 (03) : 311 - 316
  • [38] The Effects of Ag Nanoislands on the Volatile Threshold-Switching Behaviors of Au/Ag/HfO2/Ag Nanoislands/Au Devices
    Long F.
    Zhang Y.
    Qu Z.
    Lv P.
    Zhang B.
    Journal of Nanomaterials, 2023, 2023
  • [39] DISCRETE COMPLEXES INCORPORATING HETEROPOLYCHALCOGENIDE LIGANDS - RING AND CAGE STRUCTURES IN [AU-2(TES3)(2)](2-), [AG2TE(TES3)(2)](2-), AND [AG2TE(TESE3)2](2-)
    CHUNG, DY
    HUANG, SP
    KIM, KW
    KANATZIDIS, MG
    INORGANIC CHEMISTRY, 1995, 34 (17) : 4292 - 4293
  • [40] Calculation of potential energy curves for Rb2 including relativistic effects
    Edvardsson, D
    Lunell, S
    Marian, CM
    MOLECULAR PHYSICS, 2003, 101 (15) : 2381 - 2389
12345