Please use this identifier to cite or link to this item:
https://hdl.handle.net/2440/22829
Citations | ||
Scopus | Web of Science® | Altmetric |
---|---|---|
?
|
?
|
Type: | Conference paper |
Title: | Ab initio molecular orbital theory: a tool for THz spectroscopic investigation |
Author: | Jones, I. Rainsford, T. Mickan, S. Abbott, D. |
Citation: | Proceedings of SPIE, 2006 / Bell, J.M., Varadan, V.K. (ed./s), vol.6038, pp.60381I-1-60381I-11 |
Publisher: | SPIE |
Publisher Place: | http://www.spie.org/conferences/programs/05/au/ |
Issue Date: | 2006 |
Series/Report no.: | Proceedings of SPIE--The International Society for Optical Engineering ; 6038 |
ISBN: | 0819460699 9780819460691 |
ISSN: | 0277-786X 1996-756X |
Conference Name: | SPIE Microelectronics, MEMS, and Nanotechnology (11 Dec 2005 - 14 Dec 2005 : Brisbane, Australia) |
Editor: | Bell, J.M. Varadan, V.K. |
Statement of Responsibility: | Inke Jones, Tamath J. Rainsford, Samuel P. Mickan, and Derek Abbott |
Abstract: | Terahertz spectroscopy, which investigates the electromagnetic spectrum of samples between 0.1 and 10 THz, allows not only for exploration of molecular structures but also of molecular dynamics. One difficulty in performing THz spectroscopy is that the data can be noisy and difficult to interpret. Ab initio molecular modelling has recently become more and more useful in the prediction of, for example, molecular structures, dynamic states and isomeric forms. Since the structure of biomolecules is closely related to their functionality there are broad ranging applications in biomedicine, for example in DNA sensing. An a priori knowledge of the expected THz spectra allows for improved experimentation. There is a growing and recognised need for THz spectroscopic databases to be created and made available along with classifiers that are able to effectively detect a specific substance. We show, for a specific example, the 9-cis and all-trans retinal isomers, how ab initio molecular orbital calculations and quantum chemical modelling programs, such as Gamess, can aid in this endeavour. |
Description: | © 2006 COPYRIGHT SPIE--The International Society for Optical Engineering |
DOI: | 10.1117/12.638131 |
Published version: | http://spiedl.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PSISDG00603800000160381I000001&idtype=cvips&gifs=yes |
Appears in Collections: | Aurora harvest 6 Electrical and Electronic Engineering publications |
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.