Theoretical studies on the low-lying electronic states of the diazomethyl (HCNN) radical and its ions

Add time:08/22/2019    Source:sciencedirect.com

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 ν1, asymmetric NNC stretch ν2, and NCH bend ν4 are 3305, 1876, and 870 cm−1, respectively. The ν4 is close to the experimental value of 871 cm−1. The adiabatic excitation energies of 12A′ and 22A″ 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−.

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