Bonding nature and vibrational signatures of oxirane:(Water) n =1-3. Assessment of the performance of the dispersion-corrected DFT methods compared to the ab initio results and fourier transform infrared experimental data

Journal of Physical Chemistry A

Volumn 115, Issue 24, 2011, Pages 6688-6701

  Cirtog, M ^a,b   Alikhani, M E ^a,b   Madebene B ^a,b   Soulard, P ^a,b   Asselin, P ^a,b   Tremblay, B ^a,b  

^a SORBONNE UNIVERSITÉ   (France)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ATOMS IN MOLECULES; BEAM LINES; BOND CRITICAL POINTS; BOND PATHS; BONDING NATURE; COUPLED CLUSTERS; DFT METHOD; DISPERSION ENERGIES; ELECTRON LOCALIZATION FUNCTION; EXPERIMENTAL DATA; EXPERIMENTAL TECHNIQUES; FOURIER TRANSFORM INFRARED; FTIR SPECTROSCOPY; FUNCTIONALS; GEOMETRICAL STRUCTURE; HYDROGEN BONDED SYSTEMS; HYDROGEN-BONDED COMPLEXES; ISOLATED MOLECULES; NEON MATRICES; OXIRANES; SECONDARY INTERACTIONS; SPATIAL ARRANGEMENTS; SPECTROSCOPIC PROPERTY; SUPERSONIC JETS; SYMMETRY ADAPTED PERTURBATION THEORY; THEORETICAL APPROACH; THEORETICAL RESULT; TOPOLOGICAL ANALYSIS; TOPOLOGICAL METHODS; TOTAL ENERGY; VIBRATIONAL SIGNATURE; WATER CLUSTER; WATER MOLECULE; WAVE-FUNCTION BASED METHODS;

COMPLEXATION; DISPERSION (WAVES); DISPERSIONS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; FOURIER TRANSFORMS; HYDROGEN; METADATA; MOLECULES; QUANTUM CHEMISTRY; SUPERSONIC AERODYNAMICS; TOPOLOGY; WAVE FUNCTIONS;

PERTURBATION TECHNIQUES;

ETHYLENE OXIDE; WATER;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY; INFRARED SPECTROSCOPY; QUANTUM THEORY; VIBRATION;

ETHYLENE OXIDE; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; VIBRATION; WATER;

EID: 79959223813     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp202867t     Document Type: Article

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