Calculation of nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule

Abstract

Nuclear shielding constants and magnetizabilities of the hydrogen fluoride molecule have been calculated adopting the multiconfigurational self-consistent field method. Effects of vibrational averaging are calculated by adopting a Gaussian function with variable width and position to describe the vibrational part of the wave function. The rovibrationally averaged 19F shielding constant is calculated to 407.4 ppm and its anisotropy to 111.2 ppm, both in good agreement with experimental results. Also the isotope effect, 〈σF(DF)〉−〈σF(HF)〉, which is calculated to 3.0 ppm agrees well with the available NMR experiment. The effective geometry, dipole moment, vibrational frequencies, and rotational constants are also calculated and discussed.