DFT study for the reactions of H atoms with CH3OH and C 2H5OH

International Journal of Quantum Chemistry

Volumn 108, Issue 13, 2008, Pages 2476-2485

  Carvalho, Edson F V ^a   Barauna, Alessandra N ^a   Machado, Francisco B C ^a   Roberto Neto, Orlando ^b  

^a INSTITUTO TECNOLÓGICO DE AERONÁUTICA   (Brazil)

^b INSTITUTO DE ESTUDOS AVANÇADOS   (Brazil)

Author keywords

Abstraction reactions; C2H5OH; CH3OH; DFT; Energetics

Indexed keywords

ATOMIC PHYSICS; ATOMS; DISCRETE FOURIER TRANSFORMS; HYDROGEN; NONMETALS; PROBABILITY DENSITY FUNCTION;

ABSTRACTION REACTIONS; BARRIER HEIGHTS; C2H5OH; CH3OH; DFT; DFT STUDY; ENERGETICS; HYDROGEN ATOMS; REACTION ENERGIES; VIBRATIONAL FREQUENCIES;

DENSITY FUNCTIONAL THEORY;

EID: 52449087216     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21657     Document Type: Conference Paper

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