Electric and magnetic properties of the four most stable CHNO isomers from ab initio CCSD(T) studies

M. Mladenovic (1) , M. Elhiyani (1) , Marius Lewerenz (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Electric and magnetic properties obtained from CCSD(T) /(aug-)cc-pCVXZ (X=T, Q, or 5) electronic structure calculations are reported for isocyanic acid, HNCO, cyanic acid, HOCN, fulminic acid, HCNO, and isofulminic acid, HONC, in their ground electronic states. Comparison of the theoretical results with the available experimentally derived values shows very satisfactory agreement. The new data should be helpful for the identification of these molecules due to characteristic hyperfine structure patterns in their microwave spectra. A brief discussion of the electronic structure properties, based on the electric field gradients, Mulliken population analysis of the total electron density, and molecular orbitals, is provided for the four CHNO isomers and the related HCN/HNC system.

Domaines: Chimie théorique et/ou physique

M. Mladenovic, M. Elhiyani, Marius Lewerenz. Electric and magnetic properties of the four most stable CHNO isomers from ab initio CCSD(T) studies. Journal of Chemical Physics, 2009, 131 (3), pp.034302. ⟨10.1063/1.3173275⟩. ⟨hal-00750632⟩