화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.20, 3560-3564, 1998
Stabilized Koopmans' theorem calculations on the pi* anion states of 1,4,5,8-tetrahydronaphthalene
The exponent stabilized Koopmans' theorem is used to calculate the energies of the pi* anion states of 1,4,5,8-tetrahydronaphthalene. The results indicate that the ordering of pi* " anion states is 2 B-2(3g) < 2 (2)A(u) < 3 B-2(3g). This order of anion states is the same as that which would prevail were only through-space (TS) interactions present. The through-bond (TB) interactions destabilize all the pi* orbitals; however, they do not change the order.