Theoretical study on the vertical electronic spectrum of carbonyl fluoride, F2CO

✍ Scribed by K. Vasudevan; F. Grein

• Publisher: John Wiley and Sons
• Year: 1978
• Tongue: English
• Weight: 495 KB
• Volume: 14
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560140603

✦ Synopsis

Abstract

Ab initio self‐consistent‐field (SCF) and configuration interaction (CI) calculations on the ground and excited states of carbonyl fluoride (F~2~CO) were carried out at its experimental ground‐state equilibrium geometry. Vertical transition energies deduced from the CI results provide assignments for the electronic systems I–IV, experimentally observed by Workman and Duncan. The singlet excited state, ^1^A~1~ (π→π*), is found to be a mixed valence–Rydberg state and to he 1 to 1.2 eV above the suggested experimental value, irrespective of the choice of the basis used for the CI calculations.