An Ab Initio Study of OCCN and OCCN+
Document Type
Article
Publication Date
9-8-1997
Description
The structure and vibrational frequencies are reported for the OCCN radical and its cation using quadratic configuration interaction and complete active space self-consistent field methods. The heat of formation for the OCCN radical is estimated as 50.2 kcal mol-1. The adiabatic ionization potential is estimated as 8.5 eV. Vertical excitation energies for low-lying excited states of OCCN are also reported.
Citation Information
Francisco, Joseph S.; and Liu, Ruifeng. 1997. An Ab Initio Study of OCCN and OCCN+. Journal of Chemical Physics. Vol.107(10). 3840-3844. https://doi.org/10.1063/1.474743 ISSN: 0021-9606