The vibrational spectrum of parabanic acid by inelastic neutron scattering spectroscooy and simulation by solid-state DFT

Journal of Physical Chemistry A

Volumn 114, Issue 10, 2010, Pages 3630-3641

  Hudson, Matthew R ^a   Allis, Damian G ^a   Hudson, Bruce S ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMMETRIC BENDING; BENDING MODES; BOND ANGLE; BOND DISTANCE; CLUSTER-BASED; CRYSTALLINE SOLIDS; DENSITY FUNCTIONALS; FREE MOLECULES; FUNCTIONALS; GEOMETRY OPTIMIZATION; H-BONDS; HIGH QUALITY; HYDROGEN ATOMS; HYDROGEN BONDING INTERACTIONS; HYDROGEN BONDINGS; INCOHERENT INELASTIC NEUTRON SCATTERINGS; LOW TEMPERATURES; OUT-OF-PLANE; OUT-OF-PLANE BENDING; OUT-OF-PLANE MODES; PARABANIC ACID; RELATIVE INTENSITY; SIGNIFICANT FACTORS; SIMULATED SPECTRA; SINGLE MOLECULE; SMALL SIZE; SOLID-STATE DENSITY; STRUCTURE DATA; VIBRATIONAL ENERGIES; X-RAY AND NEUTRON DIFFRACTION;

ACIDS; ATOMIC SPECTROSCOPY; ATOMS; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; INCOHERENT SCATTERING; INELASTIC NEUTRON SCATTERING; MOLECULES; NEUTRON DIFFRACTION; NEUTRONS; PROBABILITY DENSITY FUNCTION;

HYDROGEN;

EID: 77949479444     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp9114095     Document Type: Article

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