RRKM and Ab initio investigation of the NH (X) oxidation by dioxygen

Journal of Physical Chemistry A

Volumn 113, Issue 23, 2009, Pages 6468-6476

  Talipov, Marat R ^a   Khursan, Sergey L ^a   Saflullin, Rustam L ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATION; APPARENT RATE CONSTANT; BASIS SETS; CAS-SCF; CBS-QB3; DIOXYGEN; DISSOCIATION REACTIONS; DISTINCTIVE FEATURES; EFFECTIVE ACTIVATION ENERGY; EXPERIMENTAL DATA; HIGH TEMPERATURE; LOW TEMPERATURES; MEDIUM TEMPERATURE; MULTI REFERENCE; NITRENE; NITROSO; OH RADICAL; OXYGEN ATOM; PEROXIDE BOND; QUASI-LINEAR; RATE CONSTANT K; ROOM TEMPERATURE; RRKM THEORY; STATIONARY POINTS; TEMPERATURE DEPENDENCE; THERMAL DEACTIVATION; TRANSITION STATE; TUNNEL EFFECT; VIBRATIONAL ANALYSIS; VIBRATIONALLY EXCITED;

ACTIVATION ENERGY; DISSOCIATION; FREE RADICALS; NITROGEN COMPOUNDS; OXIDATION; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; THERMAL LOGGING;

RATE CONSTANTS;

EID: 66649128422     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp902527a     Document Type: Article

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