Ab initio study of the spectroscopy, kinetics, and thermochemistry of the BN2 molecule

✍ Scribed by Jan M.L. Martin; Peter R. Taylor; J.P. Francois; R. Gijbels

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 601 KB
• Volume: 222
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00378-5

✦ Synopsis

Several low-lying structures and electronic states of the BN2 molecule have been studied using complete active space SCF, multireference averaged coupled-pair functional ( ACPF) , and coupled-cluster (CCSD (T ) ) methods. BNN (*II) and BN2 (*A, ) are very close together in energy: at the ACPF level, the separation is 2.8 kcal/mol. The potential surface for the transition between these structures appears to have a significant energy barrier, so it is surprising that the *A, state has not yet been observed. Conversely, the low-lying BN2 ( *B2) state has a very low barrier towards dissociation, which explains why it has not been observed. The symmetric linear species NBN(*lI), on the other hand, is substantially higher in energy, but has a very large barrier towards dissociation and is therefore observed experimentally. At our highest level of theory, the ground BNN (*II) state is nearly isoenergetic with B (*P ) + N2 (X 'Z + ) .