Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT

It was recently shown that vibrational rotational strengths of chiral molecules can be expressed in terms of two nuclear shielding tensors, γ^λ_αβ(0) and ξ̂^λ_αβ(0). We report the first calculations of vibrational rotational strengths from these nuclear shielding tensors. The molecule studied is NHDT. Calculations are carried out at the SCF level using the random phase approximation. γ^λ_αβ(0) is calculated using length, momentum and force representations. ξ̂^λ_αβ(0) is calculated using angular momentum and torque representations. A range of basis sets, both ‘‘conventional’’ and ‘‘polarized’’ in type, are employed. Gauge and origin dependence are also investigated.