Abstract
The diazomethyl (HCNN) radical has attracted considerable attention due to its great interest in interstellar chemistry and combustion processes. In this article, we have systemically studied the low-lying electronic states of the HCNN radical and its ions through complete active space self-consistent field and multiconfigurational second-order perturbation theory. For the ground state of HCNN, the calculated CH stretch ν 1, asymmetric NNC stretch ν 2, and NCH bend ν 4 are 3305, 1876, and 870 cm −1, respectively. The ν 4 is close to the experimental value of 871 cm −1. The adiabatic excitation energies of 1 2A′ and 2 2A″ of HCNN are shown to be in agreement with the experimental reports . Moreover, the first adiabatic detachment energy of HCNN − is 1.628 eV, which accords with the experimental value of 1.685 ± 0.006 eV. Our work might not only be helpful for deeply understanding the character of the low-lying electronic states of the HCNN radical and its ions, but also provide a theoretical guidance for further studying the photoelectron spectrum of HCNN and HCNN −.
Published Version
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