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Ab initio CI calculation of the molecular quadrupole moment of benzene

1981; Elsevier BV; Volume: 79; Issue: 2 Linguagem: Inglês

10.1016/0009-2614(81)80211-4

1873-4448

Tae‐Kyu Ha,

Advanced Chemical Physics Studies

The molecular quadrupole moment of benzene has been calculated from ab initio CI wavefunctions of different levels of accuracy The calculated value from the wavefunction near the Hartree-Fock limit is reduced ≈10% in magnitude by the CI treatment.