Multireference configuration interaction and coupled‐cluster calculations on the X3Σ−, a1Δ, and b1Σ+ states of the NF molecule

Abstract

AbstractThe X3Σ−, a1Δ, and b1Σ+ states of the NF molecule were examined by a variety of ab initio methods, including the newly developed multireference Brillouin‐Wigner coupled‐cluster technique. Using correlation consistent sets of triple‐ and augmented quadruple‐quality, we constructed full potential energy curves obtaining dissociation energies and spectroscopic constants. It was reconfirmed that the X3Σ− binding energy is 77.0 kcal/mol, in contrast to recent experimental results claiming a value of about 61 kcal/mol. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005