Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry