Vibrational magnetism of HCN and its isotopomers using rotational London atomic orbitals Original Research Article

We present correlated calculations of the rotational and vibrational g factors of HCN and its isotopomers. The vibrational g factor of a linear polyatomic molecule is calculated as the rotational g factor of a slightly bent molecule in the equilibrium configuration of its circular polarized vibrational state. Results close to the Hartree-Fock limit are obtained using rotational London atomic orbitals, and correlation is accounted for by using large Restricted Active Space wave functions. The results are compared with experimental results and other theoretical calculations.