IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces

2018 ◽  
Vol 9 (10) ◽  
pp. 2604-2610 ◽  
Author(s):  
Chen Qu ◽  
Joel M. Bowman
Keyword(s):  
Molecular Dynamics ◽  
Dipole Moment ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Dynamics Calculations

scholarly journals Theoretical Investigations on the Reactivity of Methylidyne Radical toward 2,3,7,8-Tetrachlorodibenzo-p-Dioxin: A DFT and Molecular Dynamics Study

Molecules ◽  
2018 ◽  
Vol 23 (10) ◽  
pp. 2685 ◽  
Author(s):  
Weihua Wang ◽  
Wenling Feng ◽  
Wenliang Wang ◽  
Ping Li
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Ab Initio Molecular Dynamics ◽  
Hyperfine Coupling Constants ◽  
Dynamics Simulations ◽  
Ch Radical

To explore the potential reactivity of the methylidyne radical (CH) toward 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), the reaction mechanism between them has been systematically investigated employing the density functional theory (DFT) and ab initio molecular dynamics simulations. The relevant thermodynamic and kinetic parameters in the possible reaction pathways have been discussed as well as the IR spectra and hyperfine coupling constants (hfcc’s) of the major products. Different from the reaction of the CH radical with 2,3,7,8-tetrachlorodibenzofuran, CH radical can attack all the C-C bonds of TCDD to form an initial intermediate barrierlessly via the cycloaddition mechanism. After then, the introduced C-H bond can be further inserted into the C-C bond of TCDD, resulting in the formation of a seven-membered ring structure. The whole reactions are favorable thermodynamically and kinetically. Moreover, the major products have been verified by ab initio molecular dynamics simulations. The distinct IR spectra and hyperfine coupling constants of the major products can provide some help for their experimental detection and identification. In addition, the reactivity of the CH radical toward the F- and Br-substituted TCDDs has also been investigated. Hopefully, the present findings can provide new insights into the reactivity of the CH radical in the transformation of TCDD-like dioxins.

scholarly journals Prediction of the near-IR spectra of ices by ab initio molecular dynamics

2019 ◽  
Vol 21 (18) ◽  
pp. 9433-9440 ◽  
Author(s):  
Rafael Escribano ◽  
Pedro C. Gómez ◽  
Belén Maté ◽  
Germán Molpeceres ◽  
Emilio Artacho
Keyword(s):  
Molecular Dynamics ◽  
Ir Spectra ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Near Ir

Use of ab initio molecular dynamics to predict the near-IR spectra of ices and application to astronomical models.

scholarly journals Ab initio molecular dynamics calculations of ion hydration free energies

2009 ◽  
Vol 130 (20) ◽  
pp. 204507 ◽  
Author(s):  
Kevin Leung ◽  
Susan B. Rempe ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Free Energies ◽  
Ion Hydration ◽  
Molecular Dynamics Calculations

Resolving the anomalous infrared spectrum of the MeCN–HCl molecular cluster using ab Initio molecular dynamics

2014 ◽  
Vol 16 (45) ◽  
pp. 24685-24690 ◽  
Author(s):  
Nicolai Bork ◽  
Ville Loukonen ◽  
Henrik G. Kjaergaard ◽  
Hanna Vehkamäki
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Infrared Spectrum ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Complexes ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Cluster ◽  
Dynamics Simulations

Molecular dynamics simulations reveal that the asymmetric peak seen in IR spectra of acetonitrile–HCl molecular complexes are due to high population of complexes with partially broken hydrogen bonds.

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