DFT and AIM study of the protonation of nitrous acid and the p K a of nitrous acidium ion

Journal of Physical Chemistry A

Volumn 115, Issue 44, 2011, Pages 12357-12363

  Crugeiras, Juan ^a   Ríos, Ana ^a   Maskill, Howard ^b  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b UNIVERSITY OF HUDDERSFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO COMPOSITE METHODS; AB INITIO METHOD; BASIS SETS; CAVITY MODEL; CBS-QB3; CHEMICAL BONDINGS; DIRECT METHOD; GASPHASE; GEOMETRY OPTIMIZATION; NITROSONIUM; NITROUS ACID; NMR CHEMICAL SHIFTS; POLARIZABLE CONTINUUM MODEL; PROTON EXCHANGE; SOLVATION ENERGY; STRONG ACIDS; WEAK BASE;

CHEMICAL BONDS; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRIC CIRCUIT BREAKERS; EQUILIBRIUM CONSTANTS; INORGANIC ACIDS; PROTONATION; THERMOCHEMISTRY;

IONS;

EID: 80455168695     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp205449a     Document Type: Article

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