Theoretical study of the metal oxidation reaction Ti + O2 → TiO + O: Ab Initio calculation of the potential energy surface and classical trajectory analysis

Journal of Physical Chemistry A

Volumn 106, Issue 17, 2002, Pages 4350-4357

  Sakurai, Hideo ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL TRAJECTORY ANALYSIS; POTENTIAL ENERGY SURFACE; VIBRATIONAL ENERGY DISTRIBUTION;

DISSOCIATION; GROUND STATE; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; OXIDATION; POTENTIAL ENERGY; STATISTICAL METHODS;

TITANIUM COMPOUNDS;

EID: 0037007804     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014568l     Document Type: Article

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