부산대학교 도서관

The 14N quadrupole coupling constants of rovibrational levels of the X1Σ+ and c1Σ+ states of CN+, and the ground electronic state of CN− are calculated from molecular wavefunctions which explicitly describe nuclear displacement. From the electronic states considered, the excited 1Σ+ state of CN+ is predicted to exhibit the strongest N coupling, at least in the ground vibrational state. Compared to the vibrational dependence of the 14N QCC''s, which is found to be significant in all cases, the rotational dependence is predicted to be unimportant. Special attention is paid to the assessment of adequacy of the expectation value approach to the evaluation of the electric field gradient tensor within the applied multireference configuration interaction formalism. Spectroscopic constants are derived from corresponding potential energy curves to testify to the quality of the correlated wave functions used. [ABSTRACT FROM AUTHOR]