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, gamma ^lambda _{alpha beta} (0) and xi-hat ^lambda _{alpha beta} (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. gamma ^lambda _{alpha beta} (0) is calculated using length, momentum and force representations. xi-hat ^lambda _{alpha beta} (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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.