The electron affinity of NO has been measured to be 0.026 eV by laser photodetachment experiments. This low electron affinity (just 2.5 kJ/mol or 210 cm -1) presents a computational challenge that requires careful attention to several aspects of the computational procedure required to predict the electron affinity of NO from first principles. We have used augmented correlation consistent basis sets with several coupled cluster methods to calculate the molecular energies, bond dissociation energies, bond lengths, vibrational frequencies, and potential energy curves for NO and NO -. The electron affinity of NO, EA 0, using the CCSD(T) method and extrapolating to the complete basis set limit, is calculated to be 0.028 eV. The calculated bond dissociation energies, Do. for NO and NO - are 622 and 487 kJ/mol, respectively, compared with experimental values of 626.8 and 487.8 kJ/mol, From the calculated potential energy curves for NO and NO - the vibrational wavefunctions were determined. The calculated vibrational wavefunctions predict Franck-Condon factor ratios in good agreement with the values determined in the photodetachment experiment.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry