A density functional study of crystalline acetic acid and its proton transfer polymorphic forms

Volume: 113, Issue: 20, Pages: 9208 - 9216
Published: Nov 9, 2000
Abstract
We present a density functional study of the structure and dynamics of solid acetic acid. Our calculations are based on density functional theory combined with molecular dynamics, within the Car–Parrinello scheme. The computed structure of the acetic acid crystal, optimized without symmetry constraints, is in very good agreement with the experiment and reproduces the changes in the intramolecular structure when going from the gas phase to the...
Paper Details
Title
A density functional study of crystalline acetic acid and its proton transfer polymorphic forms
Published Date
Nov 9, 2000
Volume
113
Issue
20
Pages
9208 - 9216
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