Low-frequency modes of ionic liquids studied with terahertz-time domain spectroscopy and ab initio MO calculations

2006 ◽  
Author(s):  
Kohji Yamamoto ◽  
Masahiko Tani ◽  
Masanori Hangyo
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
Time Domain ◽  
Low Frequency ◽  
Mo Calculations ◽  
Terahertz Time Domain Spectroscopy ◽  
Time Domain Spectroscopy ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Low-Frequency Spectra of Metallocenium Ionic Liquids Studied by Terahertz Time-Domain Spectroscopy

2011 ◽  
Vol 115 (8) ◽  
pp. 1313-1319 ◽  
Author(s):  
Anjan Chakraborty ◽  
Takashi Inagaki ◽  
Motohiro Banno ◽  
Tomoyuki Mochida ◽  
Keisuke Tominaga
Keyword(s):  
Ionic Liquids ◽  
Time Domain ◽  
Low Frequency ◽  
Terahertz Time Domain Spectroscopy ◽  
Frequency Spectra ◽  
Time Domain Spectroscopy

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

scholarly journals Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy

2017 ◽  
Vol 111 (20) ◽  
pp. 201903 ◽  
Author(s):  
Daming Zhao ◽  
Jonathan M. Skelton ◽  
Hongwei Hu ◽  
Chan La-o-vorakiat ◽  
Jian-Xin Zhu ◽  
...  
Keyword(s):  
Time Domain ◽  
Optical Phonon ◽  
Carrier Mobility ◽  
Low Frequency ◽  
Terahertz Time Domain Spectroscopy ◽  
Phonon Modes ◽  
Time Domain Spectroscopy ◽  
Halide Perovskite

The conformation of levopimaric acid investigated by high-level ab initio MO calculations. Possibility of the CH/π hydrogen bond

Tetrahedron ◽  
2009 ◽  
Vol 65 (17) ◽  
pp. 3525-3528 ◽  
Author(s):  
Osamu Takahashi ◽  
Katsuyoshi Yamasaki ◽  
Yuji Kohno ◽  
Kazuyoshi Ueda ◽  
Hiroko Suezawa ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Levopimaric Acid ◽  
Ab Initio Mo ◽  
High Level
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