Abstract
Open-shell multi-configuration self-consistent-field calculations are reported for the lowest energy 1(π, π*) state of planar ethylene. The The largest orbital function basis is double-zeta in the occupied atomic orbitals augmented by Rydberg and polarization d type. The results, show a ste 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 1B1u state differential correl.
| Original language | English |
|---|---|
| Pages (from-to) | 323-327 |
| Number of pages | 5 |
| Journal | Chemical Physics Letters |
| Volume | 19 |
| Issue number | 3 |
| DOIs | |
| State | Published - 1 Apr 1973 |
Bibliographical note
Funding Information:This work was supported by the U.S. National Bureau of Standards under grant number I-35962.
Funding
This work was supported by the U.S. National Bureau of Standards under grant number I-35962.
| Funders | Funder number |
|---|---|
| U.S. National Bureau of Standards | I-35962 |