Chemical Physics Letters, Vol.457, No.1-3, 54-57, 2008
An ab initio description of the low-lying electronic states of NF2 and its ions
The (XB1)-B-2, 1(2)A(1), 2(2)A(1), 1(2)B(2), 1(2)A(2) states of NF2, the X(1)A(1), 1(3)B(1), 1(3)A(2), 1(1)A(2), 1(1)B(1), 1(3)B(2), 1(1)B(2) states of NF2+, and the X(1)A(1), 1(3)B(1), 1(3)A(2), 1(1)B(1), 2(1)A(1), 1(1)A(2) states of NF2- were characterized by the MRCI calculations. The adiabatic excitation energies were extrapolated to their complete basis set limits. The electronic states of NF2- were studied for the first time and the electron affinity of NF2 was revisited. The results may serve as reliable input parameters in modeling the plasmochemical processes involving NF2 and its ions. (C) 2008 Elsevier B.V. All rights reserved.