ldquo;Ab Initiordquo; Calculation of the Quadrupole Coupling Constant of14N in HCN, FCN, ClCN, HC2CN, CNminus;, OCNminus;, SCNminus;and the Examination of the Townesndash;Dailey Interpretation in Terms of Exclusive Orbitals

摘要

The electric field gradient at14N nucleus in some RCN molecules or RCNminus;ions has been calculated using the accurate SCF wavefunctions obtained by McLean and Yoshimine. From these computed values and the experimentally known14N quadrupole coupling constant of four molecules of this series, a value of1.66ethinsp;times;thinsp;10minus;26cm2for the quadrupole moment of14N nucleus has been estimated. A check for the semihyphen;empirical interpretative theory of Townes and Dailey is made in terms of localized orbitals (Boys exclusive orbitals). Some other characteristics of these exclusive orbitals are also displayed.