THEORETICAL-STUDY OF THE NITRIC-OXIDE EPSILON AND 11000-ANGSTROM BANDS

Potential-energy curves, transition-moment functions, Einstein A coeff icients, and radiative lifetimes associated with the D2SIGMA+ Rydberg state of nitric oxide are calculated in large Gaussian basis sets empl oying internally contracted multireference configuration interaction f rom state-averaged complete-active-space self-consistent-field wavefun ctions. The epsilon (D2SIGMA+-X2PI) and 11000 angstrom (D2SIGMA+-A2SIG MA+) bands are the main focus of this work; a D2SIGMA+ (nu' = 0) radia tive lifetime of 19.23 ns is obtained, in excellent agreement with exp erimental values.