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Theoretical Chemistry Accounts
Volumn 117, Issue 3, 2007, Pages 383-395
Hybrid density functional theory with a specific reaction parameter: Hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical
Author keywords

Barrier height; Hydrogen abstraction; Rate constant; Trifluoromethane
Indexed keywords

EID: 33847629708     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-006-0166-5     Document Type: Article
Times cited : (11)
References (74)
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    • Gaussian 03, Revision B.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery J, J. A, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian Inc, Pittsburgh
    • Gaussian 03, Revision B.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery J, J. A.;, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2003) Gaussian Inc., Pittsburgh
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    • GAUSSRATE 9.1 Corchado JC, Chuang Y-Y, Coitiño EL, Truhlar DG (2003)University of Minnesota, Minneapolis
    • GAUSSRATE 9.1 Corchado JC, Chuang Y-Y, Coitiño EL, Truhlar DG (2003)University of Minnesota, Minneapolis
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    • POLYRATE 9.1, Corchado JC, Chuang Y-Y, Fast PL, Villà J, Hu W-P, Liu Y-P, Lynch GC, Nguyen KA, Jackels CF, Melissas VS, Lynch BJ, Rossi I, Coitiño EL, Fernandez-Ramos A, Pu J, Albu TV, Steckler R, Garrett BC, Isaacson AD, Truhlar DG (2003) University of Minnesota, Minneapolis
    • POLYRATE 9.1, Corchado JC, Chuang Y-Y, Fast PL, Villà J, Hu W-P, Liu Y-P, Lynch GC, Nguyen KA, Jackels CF, Melissas VS, Lynch BJ, Rossi I, Coitiño EL, Fernandez-Ramos A, Pu J, Albu TV, Steckler R, Garrett BC, Isaacson AD, Truhlar DG (2003) University of Minnesota, Minneapolis
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    • The vibrationally adiabatic ground-state potential energy curves obtained on mPW1PW91-33.5 surface has an unphysical bump on the reactant side that is due to numerical errors in the calculation of the generalized normal modes. This result does not however change at all the calculated rate constants.
    • The vibrationally adiabatic ground-state potential energy curves obtained on mPW1PW91-33.5 surface has an unphysical bump on the reactant side that is due to numerical errors in the calculation of the generalized normal modes. This result does not however change at all the calculated rate constants.
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    • Albu TV, De Silva NWSVN (manuscript in preparation)
    • Albu TV, De Silva NWSVN (manuscript in preparation)

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.