关键词:键级,Mayer键级
计算完毕后,得到所有原子,两两之间的MAYER、G-J、N-M (1)、N-M (2)、N-M (3) (*)键级关系:
B O N D - O R D E R A N A L Y S I S ----------------------------------------------------------------------------------------------- DIST. [A] BOND-ORDERS (THRESHOLD = 0.200 ) ----------------------------------------------------------------------------------------------- MAYER G-J N-M (1) N-M (2) N-M (3) (*) ----------------------------------------------------------------------------------------------- O 1 - H 2 0.9600 1.0086 0.8599 1.1959 1.2719 1.1962 O 1 - H 3 0.9600 1.0088 0.8600 1.1960 1.2719 1.1963 ----------------------------------------------------------------------------------------------- Sum : 2.0330 1.7213 2.3935 2.3935 2.3935 ----------------------------------------------------------------------------------------------- Atomic summation : ----------------------------------------------------------------------------------------------- O 1 2.0174 1.7199 2.3919 2.5437 2.3925 H 2 1.0242 0.8612 1.1975 1.1216 1.1972 H 3 1.0245 0.8613 1.1976 1.1216 1.1973 ----------------------------------------------------------------------------------------------- (*) Values from: - Mayer bond-order analysis - Gophinatan-Jug bond order analysis - Nalewajski-Mrozek bond order analysis a) N-M (1) - bond-orders calculated from two-electron valence indices based on partitioning of tr(Delta_P^2] (3-index set) b) N-M (2) - bond-orders calculated from two-electron valence indices based on partitioning of tr(Delta_P^2] (4-index set) c) N-M (3) - bond-orders calculated from valence indices based on partitioning of tr(P*Delta_P] A. Michalak, R.L. DeKock, T. Ziegler, J. Comp. Chem., subm. and original articles by Nalewajski et al. ) Mulliken charges used for AMS results%charges...
N-M(i)指Nalewajski-Mrozek键级的不同版本,G-J指Gopinathan-Jug键级。
N-M键级的定义,参考文献:
G-J键级的定义,参考文献:
Mayer键级的定义,参考文献: