A multireference coupled-cluster potential energy surface of diazomethane, CH(2)N(2)

Ioannis S K Kerkines; Petr Carsky; Aristides Mavridis

doi:10.1021/jp054530z

A multireference coupled-cluster potential energy surface of diazomethane, CH(2)N(2)

J Phys Chem A. 2005 Nov 10;109(44):10148-52. doi: 10.1021/jp054530z.

Authors

Ioannis S K Kerkines¹, Petr Carsky, Aristides Mavridis

Affiliation

¹ Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, PO Box 64004, 15710 Zografou, Athens, Greece.

PMID: 16838935
DOI: 10.1021/jp054530z

Abstract

The intrinsically multireference dissociation of the C-N bond in ground-state diazomethane (CH(2)N(2)) 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(s)() symmetry is similar to a multireference perturbational (CASPT3) PES. The MRBWCCSD/cc-pVTZ H(2)C-N(2) dissociation energy with respect to the asymptotic CH(2)(ã(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 CH(2)(X(3)B(1)) + N(2)(X(1)Sigma(g)(+)) fragments.