DFT and ab initio direct dynamics study on the reaction of H2 loss reaction from H2BNH2

DFT and ab initio molecular orbital calculations are carried out for the H2 loss reaction from aminoborane (H2BNH2). The geometries of all the stationary points are optimized at the B3LYP and MP2 methods with a series of basis sets up to aug-cc-pVTZ. The harmonic vibrational frequencies are calculated at the same level of theory. One transition state is found at the B3LYP/(aug-)cc-pVTZ and MP2/(aug-)cc-pVTZ level of theory. The energies and enthalpies are refined at the G3, G3MP2, G3MP2B3, CBS-Q, CBS-QB3, and HL methods based on the geometries optimized using B3LYP/aug-cc-pVTZ method. The rate constants are evaluated using the conventional transition-state theory (TST), canonical variational transition-state theory (CVT), and canonical variational transition-state theory with small curvature tunneling correction (CVT/SCT) and conventional transition-state theory with Eckart tunneling correction (TST/Eckart).