CLASSICAL CHEMICAL CONCEPTS FROM ABINITIO SCF CALCULATIONS

被引：98
|
作者：
BAKER, J
机构：
来源：
THEORETICA CHIMICA ACTA | 1985年 / 68卷 / 03期
关键词：
D O I：
10.1007/BF00526773
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：221 / 229
页数：9
相关论文
共 50 条
  • [41] MOLECULAR PO2CL - MATRIX IR INVESTIGATIONS AND ABINITIO SCF CALCULATIONS
    AHLRICHS, R
    EHRHARDT, C
    LAKENBRINK, M
    SCHUNCK, S
    SCHNOCKEL, H
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (13) : 3596 - 3602
  • [42] ON THE RELIABILITY OF SCF ABINITIO CALCULATIONS OF VIBRATIONAL FREQUENCIES AND INTENSITIES OF HYDROGEN-BONDED SYSTEMS
    LATAJKA, Z
    RATAJCZAK, H
    PERSON, WB
    JOURNAL OF MOLECULAR STRUCTURE, 1989, 194 : 89 - 105
  • [43] ABINITIO SCF-MO CALCULATIONS ON THE REACTIONS OF OH RADICAL WITH PYRIDINE AND PYRIDINIUM ION
    ANTHONY, MC
    WALTZ, WL
    MEZEY, PG
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1982, 60 (07): : 813 - 819
  • [44] ABINITIO SCF AND LIMITED CI CALCULATIONS OF D-D TRANSITIONS IN COBALT OXIDE
    JOHANSEN, H
    WAHLGREN, U
    MOLECULAR PHYSICS, 1977, 33 (03) : 651 - 661
  • [45] MATRIX IR-SPECTRUM AND ABINITIO SCF CALCULATIONS OF MOLECULAR SIS2
    SCHNOCKEL, H
    KOPPE, R
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (13) : 4583 - 4586
  • [46] MOLECULAR SIO2, MATRIX IR INVESTIGATIONS AND ABINITIO SCF-CALCULATIONS
    MEHNER, T
    GOCKE, HJ
    SCHUNCK, S
    SCHNOCKEL, H
    ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1990, 580 (01): : 121 - 130
  • [47] ABINITIO SCF-MO CALCULATIONS ON THE REACTIONS OF HYDROXYL RADICAL WITH IMIDAZOLE AND MONOPROTONATED IMIDAZOLE
    EATOCK, BG
    WALTZ, WL
    MEZEY, PG
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (01) : 68 - 75
  • [48] INFRARED-SPECTRA AND ABINITIO SCF CALCULATIONS FOR ALKANE-HYDROGEN FLUORIDE COMPLEXES
    DAVIS, SR
    ANDREWS, L
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (16) : 4768 - 4775
  • [49] MOLECULAR PO2BR - MATRIX IR INVESTIGATIONS AND ABINITIO SCF CALCULATIONS
    SCHUNCK, S
    GOCKE, HJ
    KOPPE, R
    SCHNOCKEL, H
    ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 1989, 579 (12): : 66 - 74
  • [50] ABINITIO SCF CALCULATIONS ON THE PHOTO-CHEMICAL BEHAVIOR OF THE 3-MEMBERED RINGS .3. OXIRANE - RING-OPENING
    BIGOT, B
    SEVIN, A
    DEVAQUET, A
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (05) : 1095 - 1100
12345