OPTIMIZATION OF CNDO FOR MOLECULAR-ORBITAL CALCULATION ON SILICATES

被引：44
|
作者：
LASAGA, AC
机构：
来源：
PHYSICS AND CHEMISTRY OF MINERALS | 1982年 / 8卷 / 01期
关键词：
D O I：
10.1007/BF00311161
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
引用
收藏
页码：36 / 46
页数：11
相关论文
共 50 条
  • [21] CNDO MOLECULAR-ORBITAL THEORY OF MOLECULAR SPECTRA .I. VIRTUAL-ORBITAL APPROXIMATION TO EXCITED STATES
    KROTO, HW
    SANTRY, DP
    JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02): : 792 - &
  • [22] CNDO-2 MOLECULAR-ORBITAL CALCULATIONS OF THE HEMIDEWAR AND VALENE STRUCTURES OF NAPHTHALENE
    LATAJKA, Z
    RATAJCZAK, H
    ORVILLETHOMAS, WJ
    RATAJCZAK, E
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1981, 3 (1-2): : 91 - 95
  • [23] CNDO-2 LOCALIZED MOLECULAR-ORBITAL STUDIES OF THE TRISULFUR TRINITRIDE ANION
    BHATTACHARYYA, AA
    BHATTACHARYYA, A
    TURNER, AG
    INORGANICA CHIMICA ACTA-LETTERS, 1980, 45 (01): : L13 - L15
  • [24] CNDO-2 MOLECULAR-ORBITAL STUDIES ON PI HYDROGEN-BONDING
    MURTHY, ASN
    SAINI, GR
    DEVI, K
    SHAH, SB
    ADVANCES IN MOLECULAR RELAXATION PROCESSES, 1975, 7 (03): : 255 - 262
  • [25] ALGORITHM-111 MOLECULAR-ORBITAL CALCULATION OF MOLECULAR INTERACTIONS
    KRUGLYAK, YA
    WHITMAN, DR
    COMMUNICATIONS OF THE ACM, 1962, 5 (07) : 390 - 391
  • [26] UPS AND MOLECULAR-ORBITAL CALCULATION STUDIES ON BROMATE ANION
    SRINIVASAN, TKK
    DEVANATHAN, T
    VISWANATHAN, B
    INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 1994, 33 (10): : 889 - 892
  • [27] MOLECULAR-ORBITAL CALCULATION USING SPECTRAL REPRESENTATION TECHNIQUE
    KATSUKI, S
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1992, 70 (02): : 285 - 289
  • [28] MOLECULAR-ORBITAL CALCULATION ON THE INTERSTITIAL CARBON IN STEEL MARTENSITE
    FUJITA, FE
    NASU, S
    ADACHI, H
    JOURNAL DE PHYSIQUE, 1982, 43 (NC-4): : 103 - 108
  • [29] APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .2. CNDO-MO CALCULATION OF METHANE CHLORINE DERIVATIVES
    CHEN, SC
    CHEN, C
    JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 1975, 22 (03) : 215 - 223
  • [30] MOLECULAR-ORBITAL CALCULATION OF ELECTRONIC PROPERTIES OF METAL NUCLEI
    BAETZOLD, RC
    PHOTOGRAPHIC SCIENCE AND ENGINEERING, 1973, 17 (01): : 78 - 85
12345