计算MAYER键级、G-J键级、N-M键级
关键词：键级，Mayer键级
参数设置
结果查看
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
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DIST. [A] BOND-ORDERS
(THRESHOLD = 0.200 )
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MAYER G-J N-M (1) N-M (2) N-M (3) (*)
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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
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Sum : 2.0330 1.7213 2.3935 2.3935 2.3935
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Atomic summation :
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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
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(*) 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：
- R.F. Nalewajski, J. Mrozek and A. Michalak, Two-electron valence indices from the Kohn-Sham orbitals, International Journal of Quantum Chemistry 61, 589 (1997)
- M. Mitoraj, A. Michalak and T. Ziegler, A Combined Charge and Energy Decomposition Scheme for Bond Analysis, Journal of Chemical Theory and Computation 5, 962 (2009)
- R.F. Nalewajski and J. Mrozek, Modified valence indices from the two-particle density matrix, International Journal of Quantum Chemistry 51, 187 (1994)
- R.F. Nalewajski, J. Mrozek and A. Michalak, Exploring Bonding Patterns of Molecular Systems Using Quantum Mechanical Bond Multiplicities, Polish Journal of Chemistry 72, 1779 (1998)
- R.F. Nalewajski, J. Mrozek and G. Mazur, Quantum chemical valence indices from the one-determinantal difference approach, Canadian Journal of Chemistry 74, 1121 (1996)
G-J键级的定义，参考文献：
- M.S. Gopinathan and K. Jug, Valency. I. A quantum chemical definition and properties, Theoretica Chimica Acta 1983 63, 497 (1983)
Mayer键级的定义，参考文献：
- I. Mayer, Charge, bond order and valence in the ab inition SCF theory, Chemical Physics Letters 97, 270 (1983)