Title :
Simulation on circular dichroism of the water clusters in THz range
Author :
Tian, X.L. ; Gong, Y.D. ; Dong, H.
Author_Institution :
Inst. for Infocomm Res. (I2R), Singapore, Singapore
Abstract :
The vibrational spectra of water clusters in the gas phase are calculated by using Ab initio calculation and molecular dynamics. The result reveals that the non-chiral water molecules have circular dichroism (CD) effect due to the hydrogen bondings between the molecules. Strong absorption and circular dichroism have been observed in THz range.
Keywords :
ab initio calculations; circular dichroism; hydrogen bonds; molecular clusters; molecular dynamics method; terahertz wave spectra; vibrational modes; water; Ab initio calculation; H2O; circular dichroism effect; gas phase; hydrogen bondings; molecular dynamics; nonchiral water molecules; simulation; strong absorption; terahertz range; vibrational spectra; water clusters; Absorption; Chemistry; Infrared spectra; Mathematical model; Spectroscopy; Trajectory; Water;
Conference_Titel :
Infrared Millimeter and Terahertz Waves (IRMMW-THz), 2010 35th International Conference on
Conference_Location :
Rome
Print_ISBN :
978-1-4244-6655-9
DOI :
10.1109/ICIMW.2010.5612636
