Theoretical study of the reaction between HF molecules and hydroxyl layers of Mg(OH)2

Journal of Physical Chemistry A

Volumn 113, Issue 23, 2009, Pages 6494-6499

  Vaiss, Viviane S ^a   Berg, Rafael A ^a   Ferreira, Ary R ^a   Borges Jr , Itamar ^b   Leitão, Alexandre A ^a,c  

^a FEDERAL UNIVERSITY OF JUIZ DE FORA   (Brazil)

^b MILITARY INSTITUTE OF ENGINEERING   (Brazil)

^c INSTITUTO NACIONAL DE METROLOGIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BRUCITE; ELEMENTARY STEPS; FLUORIDE ANIONS; HELMHOLTZ FREE ENERGY; INFRARED BANDS; PERIODIC BOUNDARY CONDITIONS; REACTION BARRIERS; STRETCHING MODES; THEORETICAL STUDY; TRANSITION STATE; WATER MOLECULE;

ADSORPTION; DENSITY FUNCTIONAL THEORY; DESORPTION; FREE ENERGY; NEGATIVE IONS;

MOLECULES;

EID: 66649088858     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp810047d     Document Type: Article

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