论文信息 - Three-center bond index

Three-center bond index

Abstract The bond index for a multi-center bond has been defined from a generalized SCF density matrix. Using this definition, we have calculated the three-center bond indices ( I ABC ) for a number of molecules. It has been observed that I ABC is positive and appreciably high (⩾ 0.1) only for those three-center bonds which can be obtained from localized MO calculations. In other cases, I ABC is either negative or very close to zero.

Tapas Kar | T. Kar | A. B. Sannigrahi

[1] T. Kar,et al. Effect of a general nonsingular transformation of the AO basis set on MO calculations of valency , 1989 .

[2] Thomas A. Halgren,et al. Localized molecular orbitals for polyatomic molecules. I. A comparison of the Edmiston-Ruedenberg and Boys localization methods , 1974 .

[3] T. Kar,et al. Ab initio investigation of the nature of bonding in LiX dimers with first row substituents , 1988 .