Ground state electric properties of NaH

Abstract

Several electric properties of the X 1Σ + electric ground state of NaH have been calculated by using high-level correlated methods and a large polarized basis set of Gaussian functions. The vibrational corrections to the dipole (μ) and quadrupole (θ) moments, to the electric field gradients at Na ( q(Na)) and H ( q(H)) and to the electric dipole (α) and quadrupole ( C) polarizabilities have been computed by using a highly accurate potential energy curve obtained from multireference CI calculations. At the experimental equilibrium bond distance R e = 3.56667 au the following results have been obtained: μ = 2.569 au, θ (c.m.) = −6.32 au, q(Na) = −0.23122 au, q(H) = 0.03595 au, α xx = 37.7 au, α zz = 50.8 au, C xx,xx = 199 au, C zz,zz = 472 au, C calculated values of q(Na) are used to predict the nuclear quadrupole coupling constants for some rovibrational levels of 23Na 1H.