Simulation of collision-induced absorption spectra based on classical trajectories and ab initio potential and induced dipole surfaces. I. Case study of N2–N2 rototranslational band

2019 ◽  
Vol 151 (19) ◽  
pp. 194106 ◽  
Author(s):  
Daniil N. Chistikov ◽  
Artem A. Finenko ◽  
Sergei E. Lokshtanov ◽  
Sergey V. Petrov ◽  
Andrey A. Vigasin
Keyword(s):  
Ab Initio ◽  
Absorption Spectra ◽  
Induced Absorption ◽  
Induced Dipole ◽  
Classical Trajectories

scholarly journals Comparison of the Calculated Collision-Induced Absorption Spectra by Dense Hydrogen-Helium, Deuterium-Helium, and Tritium-Helium Gas Mixtures

2011 ◽  
Vol 2011 ◽  
pp. 1-3 ◽  
Author(s):  
Martin Abel ◽  
Lothar Frommhold ◽  
Xiaoping Li ◽  
K. L. C. Hunt
Keyword(s):  
Absorption Spectra ◽  
Energy Surface ◽  
Hydrogen Isotopes ◽  
Laboratory Measurements ◽  
Molecular Scattering ◽  
Induced Absorption ◽  
Induced Dipole ◽  
Scattering Wave ◽  
Helium Gas ◽  
Collisional Dynamics

We have recently determined the induced dipole surface (IDS) and potential energy surface (PES) of collisional H2-He complexes. We have used these surfaces to compute the binary collision-induced absorption spectra of H2 molecules interacting with He atoms and of D2 molecules interacting with He atoms. Here we extend these calculations to the case of T2 molecules interacting with He atoms. Whereas the electronic structure of X2-He is virtually the same for all hydrogen isotopes X = H, D, or T, the collisional dynamics and molecular scattering wave functions are different for the different collisional pairs. We have calculated spectra up to a temperature of 9000 K and frequencies up to 20,000 cm−1. Here we compare the calculated collision-induced absorption spectra for the different hydrogen isotopes. While we have observed reasonable agreement between our calculations and laboratory measurements for the collisional H2-He and D2-He complexes, there are no laboratory measurements for T2-He collisional complexes, and one must rely on the fundamental theory, supported by the agreement between theory and experiment for the other isotopes.

Line shape in collision-induced absorption spectra

1986 ◽  
Vol 58 (2) ◽  
pp. 253-262 ◽  
Author(s):  
C.G. Gray ◽  
B.G. Nickel ◽  
J.D. Poll ◽  
S. Singh ◽  
S. Weiss
Keyword(s):  
Absorption Spectra ◽  
Line Shape ◽  
Induced Absorption

Calculation of ab initio frequencies from short time classical trajectories

1989 ◽  
Vol 154 (4) ◽  
pp. 391-395 ◽  
Author(s):  
D.W. Noid ◽  
J.E. Bloor ◽  
M. Spotswood ◽  
M.L. Koszykowski
Keyword(s):  
Ab Initio ◽  
Classical Trajectories ◽  
Short Time

Could the increased structural versatility imposed by non-halogen ligands bring something new for polynuclear superhalogens? A case study on binuclear [Mg2L5]− (L = –OH, –OOH and –OF) anions

2017 ◽  
Vol 19 (39) ◽  
pp. 26986-26995 ◽  
Author(s):  
Ru-Fang Zhao ◽  
Le Yu ◽  
Fu-Qiang Zhou ◽  
Jin-Feng Li ◽  
Bing Yin
Keyword(s):  
Ab Initio ◽  
Dft Study ◽  
Structural Versatility

A combined ab initio and DFT study is performed in this work to explore the superhalogen properties of polynuclear structures based on the ligands of –OH, –OOH and –OF.

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