Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory

Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory

Bibliographic Details
Main Authors: Bipan Dutta, Biplab Bhattacharjee, Joydeep Chowdhury
Format: Article
Language:English
Published: American Chemical Society 2018-06-01
Series:ACS Omega
Online Access:http://dx.doi.org/10.1021/acsomega.8b00316
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spelling doaj-4725b3a864284dac99a8746949bb6c612020-11-25T01:21:33ZengAmerican Chemical SocietyACS Omega2470-13432018-06-01366794680310.1021/acsomega.8b00316Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform TheoryBipan Dutta0Biplab Bhattacharjee1Joydeep Chowdhury2Department of Physics, Sammilani Mahavidyalaya, Kolkata, India‡Department of Chemistry, Jadavpur University, Kolkata, India§Department of Physics, Jadavpur University, Kolkata, Indiahttp://dx.doi.org/10.1021/acsomega.8b00316
collection DOAJ
language English
format Article
sources DOAJ
author Bipan Dutta
Biplab Bhattacharjee
Joydeep Chowdhury
spellingShingle Bipan Dutta
Biplab Bhattacharjee
Joydeep Chowdhury
Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
ACS Omega
author_facet Bipan Dutta
Biplab Bhattacharjee
Joydeep Chowdhury
author_sort Bipan Dutta
title Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
title_short Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
title_full Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
title_fullStr Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
title_full_unstemmed Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
title_sort physics behind the barrier to internal rotation of an acetyl chloride molecule: a combined approach from density functional theory, car–parrinello molecular dynamics, and time-resolved wavelet transform theory
publisher American Chemical Society
series ACS Omega
issn 2470-1343
publishDate 2018-06-01
url http://dx.doi.org/10.1021/acsomega.8b00316
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AT biplabbhattacharjee physicsbehindthebarriertointernalrotationofanacetylchloridemoleculeacombinedapproachfromdensityfunctionaltheorycarparrinellomoleculardynamicsandtimeresolvedwavelettransformtheory
AT joydeepchowdhury physicsbehindthebarriertointernalrotationofanacetylchloridemoleculeacombinedapproachfromdensityfunctionaltheorycarparrinellomoleculardynamicsandtimeresolvedwavelettransformtheory
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