Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7672504 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 10 Pages |
Abstract
- Computational studies on (+)-Varitriol have been carried out using ab initio and DFT methods.
- Vibrational frequencies obtained from B3LYP method are in good agreement with the experiment.
- The complete assignments are performed on the basis of the potential energy distribution (PED).
- Thermodynamic and nonlinear optical properties have been calculated and reported.
- Effect of temperature on various thermodynamic properties have been calculated and reported.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
V. Vasantha Kumar, M. Nagabhushanam, J. Laxmikanth Rao,