Comparison of levels of electronic structure theory in direct dynamics simulations of C2H5F → HF + C 2H 4 product energy partitioning

Journal of Physical Chemistry A

Volumn 110, Issue 4, 2006, Pages 1484-1490

  Dong, Eunjung ^a   Setser, Donald W ^b   Hase, William L ^c   Song, Kihyung ^a  

^a Korea National University of Education   (South Korea)

^b KANSAS STATE UNIVERSITY   (United States)

^c TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY PARTITIONING; HALOALKANE; TRANSITION STATE (TS) STRUCTURES;

CHARGE COUPLED DEVICES; COMPUTER SIMULATION; HIGH ENERGY PHYSICS; PHASE TRANSITIONS; VIBRATION MEASUREMENT;

ELECTRONIC STRUCTURE;

EID: 32544437189     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp052888p     Document Type: Article

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