Computational and Theoretical Study of Active Species of Bridge Head Isomers of C8H13 +?￠????: A DFT Level of Study

摘要

The electron density of active Iso-I [Bicyclo 2.2.2) Octane] and Iso- II [Bicyclo (3.2.1) octane] are the fundamental property to reduce the problems in many-body wave functions. The electron density relies on the three spatial coordinates (3N) which can be used to describe the excited states of these molecules. It is difficult to get exact functional of exchange and correlation (except free electrons) of certain physical quantities. The local density approximation (LDA) and local spin density approximation (including electron spin) (LSDA) as well as generalised gradient approximation (to count the non-homogeneity on the exchanges of the true electron density) (GGA) has been used to measure the physical quantity. The theoretical investigations were performed using the Density Functional Theory at B3LYP level of theory at 6-31G* in the Gaussian program.