Study of the transferability of some molecular properties
作者： E. Kapuy , R. Daudel , C. Kozmutza
DOI: 10.1016/0166-1280(88)80490-1
关键词: STO-nG basis sets 、 Slater-type orbital 、 Molecular orbital diagram 、 Basis set 、 Molecular orbital 、 Chemistry 、 Molecular orbital theory 、 Non-bonding orbital 、 Atomic physics 、 Molecular physics 、 Natural bond orbital
摘要: An ab initio SCF method has been applied to normal saturated hydrocarbons C2n+1H4n+4 (n=0,1,2,3,4), by using a standard STO-3G basis set. The localized orbitals of the molecules obtained Boys'procedure are investigated and compared. It is shown that, in spite “tails” contributions (orbital energy, charge distribution, effective volume, etc.), increasing length system, converge definite values depending only upon position corresponding orbital molecule. This offres possibility explaining transferability certain molecular properties natural way.
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