Singlet and triplet potential surfaces for the O2 + C 2 H4 reaction

Journal of Chemical Physics

Volumn 133, Issue 18, 2010, Pages

  Park, Kyoyeon ^a   West, Aaron ^b   Raheja, Erica ^c   Sellner, Bernhard ^d   Lischka, Hans ^d   Windus, Theresa L ^b   Hase, William L ^a  

^a TEXAS TECH UNIVERSITY   (United States)

^b IOWA STATE UNIVERSITY   (United States)

^c UNIVERSITY OF SOUTH CAROLINA   (United States)

^d UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; BASIS SETS; BIRADICALS; CAS-SCF; DIHEDRAL ANGLES; DIOXETANES; ELECTRONIC STRUCTURE CALCULATIONS; EXHAUSTIVE SEARCH; INTERSYSTEM CROSSING; ISOMERIZATION REACTION; REACTION PATHS; SPIN-ORBIT COUPLINGS; STATIONARY POINTS; TRANSITION STATE; TRIPLET POTENTIAL; VIBRATIONAL FREQUENCIES;

ADDITION REACTIONS; ELECTRONIC STRUCTURE; ETHANE; ISOMERIZATION; QUANTUM CHEMISTRY;

SURFACE REACTIONS;

1,2 DIOXETANE; 1,2-DIOXETANE; ETHANE; HETEROCYCLIC COMPOUND; OXYGEN; PEROXIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; STEREOISOMERISM; SURFACE PROPERTY; SYNTHESIS; VIBRATION;

ETHANE; HETEROCYCLIC COMPOUNDS; MOLECULAR STRUCTURE; OXYGEN; PEROXIDES; QUANTUM THEORY; STEREOISOMERISM; SURFACE PROPERTIES; VIBRATION;

EID: 78449284227     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3490480     Document Type: Article

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