Accurate structural parameters and binding energy of the (X)over-tilde(1)A(1) state of diazomethane through coupled-cluster calculations

Papakondylis A; Mavridis A

Chemical Physics Letters, Vol.600, 103-105, 2014

DOI10.1016/j.cplett.2014.03.058 Export Citation

Accurate structural parameters and binding energy of the (X)over-tilde(1)A(1) state of diazomethane through coupled-cluster calculations

Papakondylis A, Mavridis A

Through coupled-cluster CCSD(T) calculations combined with extended correlation consistent basis sets, we have determined accurate structural parameters of the ground (X) over tilde (1)A(1) state of the H2CN2 molecule. In particular, the hitherto doubtful dissociation energy H2C-N-2 has been pinpointed to D-0(0) = 27.3 kcal/mol with respect to CH2((X) over tilde B-3(1)) + N-2(X-1 Sigma(+)(g)). (C) 2014 Elsevier B.V. All rights reserved.