Journal of Physical Chemistry A, Vol.109, No.44, 10148-10152, 2005
A multireference coupled-cluster potential energy surface of diazomethane, CH2N2
The intrinsically muldreference dissociation of the C-N bond in ground-state diazornethane (CH2N2) at different angles has been studied with the multireference Brillouin-Wigner coupled-cluster singles and doubles (MRBWCCSD) method. The morphology of the calculated potential energy surface (PES) in C, symmetry is similar to a multireference perturbational (CASPT3) PES. The MRBWCCSD/cc-pVTZ H2C-N-2 dissociation energy with respect to the asymptotic CH2(a(1)A(1)) + N-2(X(1)Sigma g(+)) products is D-e = 35.9 kcal/mol, or a zero-point corrected D-0 = 21.4 kcal/mol with respect to the ground-state CH2 ((XB1)-B-3) + N-2(X(1)Sigma g(+)) fragments.