Journal of Chemical Physics, Vol.112, No.15, 6515-6516, 2000
The singlet-triplet separation in dichlorocarbene: A surprising difference between theory and experiment
The recently reported experimental singlet-triplet energy separation in CCl2, namely 3 +/- 3 kcal/mol, lies far below extant theoretical predictions. This problem is investigated here at much higher levels of theory than previously applied. The present theoretical prediction is 19.5 +/- 2 kcal/mol. (C) 2000 American Institute of Physics. [S0021-9606(00)31315-0].
Keywords:CORRELATED MOLECULAR CALCULATIONS;GAUSSIAN-BASIS SETS;ELECTRONIC-SPECTRUM;SUBSTITUTED CARBENES;QUANTUM-CHEMISTRY;CCL2;CF2;HALOCARBENES;SILYLENES;METHYLENE