Reducible and irreducible pair correlations in benzene
✍ Scribed by O. Sinanoǧlu; J. Čížek
- Publisher
- Elsevier Science
- Year
- 1967
- Tongue
- English
- Weight
- 264 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Molecular orbital pair correlation energies in benzene are evaluated by two methods within a framework limited to a finite 2pii-basis. Both the MO-pairs ("reducible") and it-reducible symmetry pair correlatiotls are obtained. The ground state wave-function of benzene is expected to be well approximated by (Xk; i, j+k, I) (1) (i, j+k, Z+rn, rz) according to many electron theory (MET) [I], if the general considerations of the theory also apply to this molecule. The &, is the Hartree-Fock (H. F.) determinant with the occupied molecular spin-orbitals 0, 1 and 5 with (Y-spin, and 6, i and 5 with &spin**. A given CQ is the correlation function between spin-MO's i and j. The last two terms are "unlinked pair clusters". Complete configuration-interaction (CCI) involving the a-MO's (0, 1,5,2,4,3) provides an interesting model for examining correlation effects in benzene 121. This wave-function indicates the three-electron excitations to contribute negligibly to the ground state. Also four-excitations are reproduced rather well by the products * Work supported in part by the Alfred P. Sloan Foundation and the U.S.National Science Foundation_ ** The notation of benzene ivIO's used is as follows:
📜 SIMILAR VOLUMES
a), I. Varga 2 (a), T. Lemm (a), J.E. Golub (a), K. Maschke (b), T. Meier (a), and S.W. Koch (a) (a) Fachbereich Physik und wissenschaftliches Zentrum fu È r Materialwissenschaften,