High-Level Computational Studies of Nonidentity Proton Transfer Reactions:  Variations in Their Gas Phase Potential Energy Surfaces

2003 ◽  
Vol 107 (42) ◽  
pp. 8932-8938 ◽  
Author(s):  
Scott Gronert ◽  
Cliff Kimura
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Transfer Reactions ◽  
Computational Studies ◽  
Proton Transfer Reactions ◽  
High Level ◽  
Energy Surfaces

scholarly journals High-level ab initio potential energy surface and dynamics of the F−+ CH3I SN2 and proton-transfer reactions

2017 ◽  
Vol 8 (4) ◽  
pp. 3164-3170 ◽  
Author(s):  
Balázs Olasz ◽  
István Szabó ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Transfer Reactions ◽  
Proton Transfer Reactions ◽  
High Level

The first analyticalab initiopotential energy surface reveals the dynamics and different mechanisms of the F−+ CH3I reaction.

Gas-phase proton-transfer reactions of the hydronium ion at 298 K

1979 ◽  
Vol 57 (12) ◽  
pp. 1518-1523 ◽  
Author(s):  
Gervase I. Mackay ◽  
Scott D. Tanner ◽  
Alan C. Hopkinson ◽  
Diethard K. Bohme
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Rate Constants ◽  
Transfer Reactions ◽  
Flowing Afterglow ◽  
Hydronium Ion ◽  
Proton Transfer Reactions

Rate constants measured with the flowing afterglow technique at 298 ± 2 K are reported for the proton-transfer reactions of H3O+ with CH2O, CH3CHO, (CH3)2CO, HCOOH, CH3COOH, HCOOCH3, CH3OH, C2H5OH, (CH3)2O, and CH2CO. Dissociative proton-transfer was observed only with CH3COOH. The rate constants are compared with the predictions of various theories for ion–molecule collisions. The protonation is discussed in terms of the energetics and mechanisms of various modes of dissociation.

Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces

1989 ◽  
Vol 161 (6) ◽  
pp. 519-527 ◽  
Author(s):  
Vladimir Špirko ◽  
Geerd H.F. Diercksen ◽  
Andrzej J. Sadlej ◽  
Miroslav Urban
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Potential Energy Surfaces ◽  
High Level ◽  
Energy Surfaces
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