Exploration of the reactivity of N2O5 with two Si(OH)4 monomers using electronic structure methods

International Journal of Quantum Chemistry

Volumn 113, Issue 11, 2013, Pages 1633-1640

  Messaoudi, Sabri ^a   Bejaoui, Bechir ^a   Akrout, Fourat ^a   Bel Hassen, Malika ^a   Sammari, Cherif ^a  

^a INSTITUT NATIONAL DES SCIENCES ET TECHNOLOGIES DE LA MER   (Tunisia)

Author keywords

density functional theory; MP2; N2O5 hydrolysis; Si(OH)4; transition state

Indexed keywords

ACTIVATION BARRIERS; EXPERIMENTAL OBSERVATION; MINERAL DUST PARTICLES; MP2; OPTIMIZED GEOMETRIES; SINGLE-POINT CALCULATIONS; THEORETICAL METHODS; TRANSITION STATE;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDROLYSIS; MONOMERS; NITROGEN OXIDES; SILICA;

SILICON;

EID: 84876459629     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24378     Document Type: Article

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