Electric field gradients and nuclear quadrupole coupling constants of isonitriles obtained from Moller-Plesset and quadratic configuration interaction calculations

Coupled cluster, nth-order Moller-Plesset perturbation and quadratic configuration interaction theories are used to calculate the electric field gradients and nuclear quadruple coupling constants of 12 nitrogen-containing molecules using laser sets of valence DZ + P and TZ + P. These molecules are: HCN, HNC, CH3NC, CF3NC, NCNC, HCCNC, FCH2NC, F2CHNC, CH3CH2NC, H2CCH, NC, and NCCCH2NC. 52 refs., 4 figs., 5 tabs