Open-shell multi-configuration self-consistent-field results for the lowest energy 1(π, π*) state of planar ethylene
✍ Scribed by Harold Basch
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 446 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Open-shell multi-configuration self-consistent-field calculations are reported for the lowest energy '(n, z*) state of planar ethylene. The confiyration basis consists of, at most, the four 'BI, states that can be constructed by aIlowing variable occupancy of only the u, rr, IT*, and D* molecular orbit&. The largest orbital function basis is doubIezeta in the occupied atomic orbit& augmented by Rydberg and polarization d type. The results, show a stcadiIy increasing valence character of the '(n, n*) state with improvements in the configuration and orbital basis set and it is argued that convergence with respect to these causes has not yet been achieved.
It is further argued that in interpreting theoretical dihedral twisting curves in ethylene for the lowest energy tBt, state differential correlation energy errors between valence-and Rydbcrg-like electronic states must be taken into account.