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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