Journal of Physical Chemistry A, Vol.102, No.51, 10536-10539, 1998
Theoretical investigation of the ground X-3 Sigma(-) state of nitrogen bromide
The spectroscopic constants and the dissociation energy of the ground X(3)Sigma(-) State of NBr have been computed using correlated wave functions and correlation-consistent orbital basis sets up to quintuple zeta quality. Our best estimates for the equilibrium separation (r(e)) is 1.780 Angstrom and for the dissociation energy (D-e) 49.5 kcal/ mel, suggesting that previous estimates obtained from indirect experimental measurements are in error by as much as 15 kcal/mol. The spectroscopic constants computed at the RCCSD(T)/aug-cc-pV5Z level of theory are omega(e) = 694.5 cm(-1), omega(e)chi(e) = 4.14 cm(-1) and alpha(e) = 0.0039 cm(-1). The linear variation of D-e for the NX species (X = F, Cl, Br) supports a prediction of about 35 kcal/mol for the dissociation energy of NI.
Keywords:CONFIGURATION-INTERACTION CALCULATIONS;MOLECULAR WAVE-FUNCTIONS;BENCHMARK CALCULATIONS;BASIS-SETS;DIATOMICHYDRIDES;1ST-ROW;ENERGY;ATOMS;PCL