AB-INITIO VERSUS CNDO POTENTIAL SURFACE CALCULATIONS FOR LI2O AND AL2O

被引:35
|
作者
WAGNER, EL [1 ]
机构
[1] WASHINGTON STATE UNIV, DEPT CHEM, PULLMAN, WA 99163 USA
来源
THEORETICA CHIMICA ACTA | 1974年 / 32卷 / 04期
关键词
D O I
10.1007/BF00526865
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:295 / 310
页数:16
相关论文
共 50 条
  • [21] Al2O Photochemistry
    Trabelsi, Tarek
    Francisco, Joseph S.
    ASTROPHYSICAL JOURNAL, 2024, 972 (01):
  • [22] Ab-initio calculation of yttrium substitutional impurities in α-Al2O3
    Ching, WY
    Xu, YN
    Ruhle, M
    JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1997, 80 (12) : 3199 - 3204
  • [23] AB-INITIO CALCULATION OF POTENTIAL-ENERGY SURFACE OF SYSTEM N2LI+
    STAEMMLER, V
    CHEMICAL PHYSICS, 1975, 7 (01) : 17 - 29
  • [24] Ab-initio calculations of superconducting properties of YBa2Cu3O7
    Zhao, GL
    Bagayoko, D
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 1999, 13 (29-31): : 3579 - 3581
  • [25] AB-INITIO POTENTIAL-ENERGY SURFACE OF THE REACTION HNO+NO-]N2O+OH
    BUNTE, SW
    RICE, BM
    CHABALOWSKI, CF
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 159 - PHYS
  • [26] RATE COEFFICIENTS FOR THE N+O-2 REACTION COMPUTED ON AN AB-INITIO POTENTIAL-ENERGY SURFACE
    VALLI, GS
    ORRU, R
    CLEMENTI, E
    LAGANA, A
    CROCCHIANTI, S
    JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (07): : 2825 - 2832
  • [27] The librational and vibrational spectra of water in natrolite, Na2Al2Si3O10•2H2O compared with ab-initio calculations
    Line, CMB
    Kearley, GJ
    CHEMICAL PHYSICS, 1998, 234 (1-3) : 207 - 222
  • [28] CREEP OF LI2O
    HOLLENBERG, GW
    LIU, YY
    ARTHUR, B
    JOURNAL OF NUCLEAR MATERIALS, 1985, 133 (AUG) : 216 - 220
  • [29] AB-INITIO MOLECULAR-ORBITAL STUDY OF LI2O2 AND LIO2H
    PESLAK, J
    JOURNAL OF MOLECULAR STRUCTURE, 1972, 12 (02) : 235 - &
  • [30] Determination of the order of surface reactions in Li2O
    Badawi, A.
    FUSION ENGINEERING AND DESIGN, 2008, 83 (01) : 39 - 44