Theoretical D(0) for NH(X3Sigma-)
A value of 3.37 + or - 0.03 eV is recommended for the D(0) of the X3Sigma(-) state of NH. The value of 3.34 eV computed directly from CAS SCF/MRSD CI calculations in a (5s4p3d2f1g/4s3p2d) contracted Gaussian basis has been corrected for basis set incompleteness based on analogous calculations on CH and OH where D(0) is accurately known. Equivalent full CI calculations on the ground states of CH, NH and OH in a (4s3p2d/2s1p) basis provide strong support for the 0.03 eV extrapolation of the D(0) for NH.