ON THE RELATION BETWEEN THE FORMAL ATOMIC CHARGES AND TOTAL MOLECULAR-ENERGIES

被引:11
作者
MAKSIC, ZB [1 ]
RUPNIK, K [1 ]
机构
[1] UNIV ZAGREB,FAC NAT SCI & MATH,YU-41000 ZAGREB,YUGOSLAVIA
来源
THEORETICA CHIMICA ACTA | 1983年 / 62卷 / 03期
关键词
D O I
10.1007/BF00548836
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:219 / 222
页数:4
相关论文
共 50 条
  • [41] ANALYTIC 2ND DERIVATIVES OF MOLECULAR-ENERGIES - A DENSITY-FUNCTIONAL IMPLEMENTATION
    JACOBSEN, H
    BERCES, A
    ZIEGLER, T
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 210 : 323 - PHYS
  • [42] RELATION BETWEEN ORBITAL SCF ENERGIES AND TOTAL SCF ENERGY IN MOLECULES
    SANNIGRAHI, AB
    DE, BR
    NIYOGI, BG
    JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (02) : 784 - 785
  • [43] RELATION BETWEEN TOTAL ENERGY AND SUM OF ORBITAL ENERGIES FOR NEUTRAL ATOMS
    NAGY, A
    MARCH, NH
    CHEMICAL PHYSICS, 1991, 153 (1-2) : 141 - 145
  • [44] TO THE RELATION BETWEEN ENERGIES OF MOLECULAR SOLITON AND EXTENDED STATES IN CHAINS
    CAPEK, V
    KRAUSOVA, D
    CZECHOSLOVAK JOURNAL OF PHYSICS, 1987, 37 (10) : 1201 - 1202
  • [45] APPROXIMATE RELATION BETWEEN ORBITAL SCF ENERGIES AND TOTAL SCF ENERGY IN MOLECULES
    RUEDENBERG, K
    JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (01) : 375 - 376
  • [46] On simple, accurate calculations of atomic charges, bond properties and molecular energies.: II.: Theoretical background
    Fliszár, S
    Chrétien, S
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 668 (2-3): : 101 - 107
  • [47] NOTE ON THE RELATION BETWEEN TOTAL ELECTRONIC-ENERGY AND THE SUM OF ORBITAL ENERGIES
    CIOSLOWSKI, J
    JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (03) : 2089 - 2090
  • [48] Using atomic charges to model molecular polarization
    Jensen, Frank
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 24 (04) : 1926 - 1943
  • [49] Toward Quantifying the Relation between Exciton Binding Energies and Molecular Packing
    Huang, Miaofei
    Hu, Taiping
    Han, Guangchao
    Li, Chao
    Zhu, Lingyun
    Zhou, Jiadong
    Xie, Zengqi
    Sun, Yanming
    Yi, Yuanping
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (48): : 11065 - 11070
  • [50] The sensitivity of conformational free energies of the alanine dipeptide to atomic site charges
    Resat, H
    Maye, PV
    Mezel, M
    BIOPOLYMERS, 1997, 41 (01) : 73 - 81