Title :
Ab Initio Molecular Modelling of THz Spectra
Author :
Rainsford, T.J. ; Jones, I. ; Abbott, D.
Author_Institution :
Adelaide Univ., Adelaide
Abstract :
Molecular modelling can be used to predict and confirm THz spectra, and to gain information that may be difficult or impossible to obtain experimentally. There are a variety of approaches, and consideration must be given to the likely sources of error in the molecular modelling of THz modes.
Keywords :
ab initio calculations; submillimetre wave spectra; THz spectra; ab initio modelling; molecular modelling; Australia; Chemistry; Electric variables measurement; Electrons; Frequency; Gain measurement; Molecular biophysics; Orbital calculations; Predictive models; Quantum computing;
Conference_Titel :
Infrared Millimeter Waves and 14th International Conference on Teraherz Electronics, 2006. IRMMW-THz 2006. Joint 31st International Conference on
Conference_Location :
Shanghai
Print_ISBN :
1-4244-0400-2
Electronic_ISBN :
1-4244-0400-2
DOI :
10.1109/ICIMW.2006.368657
