Infrared absorption and Raman scattering spectra of water under pressure via first principles molecular dynamics

2014 ◽  
Vol 141 (4) ◽  
pp. 044501 ◽  
Author(s):  
Takashi Ikeda
Keyword(s):  
Molecular Dynamics ◽  
Raman Scattering ◽  
Infrared Absorption ◽  
First Principles ◽  
Scattering Spectra ◽  
Raman Scattering Spectra ◽  
First Principles Molecular Dynamics

Raman scattering spectra of bismuthene: A first-principles prediction

Optik ◽  
2019 ◽  
Vol 180 ◽  
pp. 967-972 ◽  
Author(s):  
Huan Pei ◽  
Yong Wei ◽  
Xia Guo ◽  
Baina Wang
Keyword(s):  
Raman Scattering ◽  
First Principles ◽  
Scattering Spectra ◽  
Raman Scattering Spectra

scholarly journals First-principles modeling of x-ray Raman scattering spectra

2018 ◽  
Vol 98 (21) ◽  
Author(s):  
E. de Clermont Gallerande ◽  
D. Cabaret ◽  
G. Lelong ◽  
C. Brouder ◽  
M.-B. Attaiaa ◽  
...  
Keyword(s):  
Raman Scattering ◽  
First Principles ◽  
X Ray ◽  
Scattering Spectra ◽  
Raman Scattering Spectra

Vibrations de réseau de quelques dérivés dihalogénés du benzène

1979 ◽  
Vol 57 (14) ◽  
pp. 1814-1822 ◽  
Author(s):  
J. Serrier ◽  
F. Brehat ◽  
B. Wyncke ◽  
A. Hadni
Keyword(s):  
Raman Scattering ◽  
Long Range ◽  
Infrared Absorption ◽  
Low Frequency ◽  
Lattice Mode ◽  
Long Range Interactions ◽  
Scattering Spectra ◽  
Raman Scattering Spectra ◽  
Experimental Values ◽  
Lattice Modes

Low frequency lattice modes of p-C6H4X2 (X = Cl, Br, I), m-C6H4I2, and o-C6H4I2 were observed by infrared absorption. Raman scattering spectra were recorded in the case of m-C6H4I2.When atomic positions were known in the unit cell (p-C6H4X2), the lattice mode frequencies were computed by the GF matrix method.The agreement between calculated and experimental values is reasonable although we did not consider the multipole–multipole long range interactions.

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