Abstract
Structures, vibrational frequencies and energies for the lowest singlet electronic excited state of carbonyl fluoride CF2O have been computed by ab initio methods (PMP4 (SDTQ) and QCISD (T) with a 6-311 + G (2d) basis and full-valence CASSCF with a 6-31 G* basis), showing this 1(n,π*) state to be non-planar and to lie 111 kcal mol-1 above the ground state, in good agreement with experiment. Nearby triplet states have also been studied.
| Original language | English |
|---|---|
| Pages (from-to) | 591-597 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 214 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 19 Nov 1993 |
Funding
We areg ratefutlo WayneS tateU niversityf or the provisiono f computingre sourceasn dt o theS cience and EngineeringR esearchC ouncil (UK) for financial support under the AtmosphericC hemistry Initiative.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry