ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
It was recently shown that vibrational rotational strengths of chiral molecules can be expressed in terms of two nuclear shielding tensors, γλαβ(0) and ξˆλαβ(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. γλαβ(0) is calculated using length, momentum and force representations. ξˆλαβ(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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455872
