Abstract
An ab initio SCF method has been applied to normal saturated hydrocarbons C 2 n + 1H 4 n+4 ( n=0,1,2,3,4), by using a standard STO-3G basis set. The localized orbitals of the molecules obtained by Boys'procedure are investigated and compared. It is shown that, in spite of the “tails” the contributions of the localized orbitals (orbital energy, charge distribution, effective volume, etc.), by increasing the length of the system, converge to definite values depending only upon the position of the corresponding localized orbital in the molecule. This offres a possibility of explaining the transferability of certain molecular properties in a natural way.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
