POPULATION ANALYSIS BY LCAO CALCULATIONS - CHARGES AND ATOMIC MOMENTS

被引:4
|
作者
RINALDI, D
RIVAIL, JL
BARRIOL, J
机构
来源
THEORETICA CHIMICA ACTA | 1971年 / 22卷 / 03期
关键词
D O I
10.1007/BF00530274
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:291 / &
相关论文
共 50 条
  • [1] PROBLEMS IN ELECTRON POPULATION ANALYSIS - EXAMPLES OF CALCULATIONS OF ATOMIC CHARGES AND DIPOLE-MOMENTS BY CNDO METHOD
    LESZCZYNSKI, J
    NOWEK, A
    WOJCIECHOWSKI, W
    BULLETIN DE L ACADEMIE POLONAISE DES SCIENCES-SERIE DES SCIENCES CHIMIQUES, 1979, 27 (12): : 951 - 962
  • [2] Atomic charges for molecular dynamics calculations
    Dognon, JP
    Durand, S
    Granucci, G
    Lévy, B
    Millié, P
    Rabbe, C
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 507 : 17 - 23
  • [3] A TEST OF THE HIRSHFELD DEFINITION OF ATOMIC CHARGES AND MOMENTS
    DAVIDSON, ER
    CHAKRAVORTY, S
    THEORETICA CHIMICA ACTA, 1992, 83 (5-6): : 319 - 330
  • [4] ELECTRON POPULATION ANALYSIS - GROSS ATOMIC CHARGES IN MOLECULES
    CHRISTOF.RE
    BAKER, KA
    CHEMICAL PHYSICS LETTERS, 1971, 8 (01) : 4 - &
  • [5] REPRESENTATION OF MOLECULES BY ATOMIC CHARGES - A NEW POPULATION ANALYSIS
    TASI, G
    KIRICSI, I
    FORSTER, H
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (03) : 371 - 379
  • [6] Infrared intensities, atomic charges, and dipole moments in the fluoroethane series using atomic polar tensor analysis
    Tai, S
    Illinger, KH
    Papasavva, S
    JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (50): : 9749 - 9755
  • [7] ATOMIC CHARGES IN THE QUADRUPOLE SOLVATION ENERGY CALCULATIONS
    DOSENMICOVIC, L
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) : 523 - 527
  • [8] Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more
    Limas, Nidia Gabaldon
    Manz, Thomas A.
    RSC ADVANCES, 2018, 8 (05) : 2678 - 2707
  • [9] Evaluation of net atomic charges and atomic and molecular electrostatic moments through topological analysis of the experimental charge density
    Volkov, A
    Gatti, C
    Abramov, Y
    Coppens, P
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2000, 56 : 252 - 258
  • [10] Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
    Veit, Max
    Wilkins, David M.
    Yang, Yang
    DiStasio, Robert A., Jr.
    Ceriotti, Michele
    JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (02):