Journal of Physical Chemistry, Vol.99, No.27, 10747-10751, 1995
Methyl Substitution in Carbenes - A Theoretical Prediction of the Singlet-Triplet Energy Separation of Dimethylcarbene
Ab initio calculations on the singlet-triplet energy separation of dimetylcarbene are reported. Correlation methods based on a single determinant reference function as well as the multiconfigurational approach are used in combination with various basis sets. Our best calculation predicts, inaccord with recent experiments, a singlet-triplet splitting of 1.64 kcal/mol in favor of the singlet state of dimethylcarbene.
Keywords:MOLECULAR-ORBITAL METHODS;BASIS-SETS;ELECTRON CORRELATION;1A1-3B1 SEPARATION;WAVE-FUNCTIONS;GROUND-STATE;GAP;CONFIGURATION;HYDROGEN;BORON