Thermochemistry of radicals and molecules relevant to atmospheric chemistry: Determination of group additivity values using G3//B3LYP Theory

Journal of Physical Chemistry A

Volumn 113, Issue 17, 2009, Pages 5176-5194

  Khan, Shumaila S ^a   Yu, Xinrui ^a   Wade, Jeffrey R ^a   Malmgren, R Dean ^a   Broadbelt, Linda J ^a  

^a Northwestern University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC MODEL; GROUP ADDITIVITY; HEAT CAPACITIES; HEATS OF FORMATION; HOMODESMOTIC REACTIONS; INTERNAL ROTATIONS; ISODESMIC; MOLECULAR SPECIES; NITROGEN ATOM; PREDICTIVE CAPABILITIES; QUANTUM CHEMICAL CALCULATIONS; VALUABLE COMPONENT;

ATMOSPHERIC CHEMISTRY; MOLECULES; OXYGEN; QUANTUM CHEMISTRY; THERMOCHEMISTRY;

FUNCTIONAL GROUPS;

FREE RADICAL;

ARTICLE; ATMOSPHERE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; QUANTUM THEORY; REPRODUCIBILITY; THERMODYNAMICS;

ATMOSPHERE; COMPUTER SIMULATION; FREE RADICALS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; THERMODYNAMICS;

EID: 65549164408     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809361y     Document Type: Article

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