Effective potential energy curves of the ground electronic state of CH+

2013 ◽  
Vol 138 (2) ◽  
pp. 024315 ◽  
Author(s):  
Stephan P. A. Sauer ◽  
Vladimír Špirko
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Effective Potential ◽  
Potential Energy Curves ◽  
Ground Electronic State ◽  
Effective Potential Energy

Possible schemes of photoassociation processes in the KLi molecule with newly calculated potential energy curves

Open Physics ◽  
2013 ◽  
Vol 11 (9) ◽  
Author(s):  
Łukasz Miądowicz ◽  
Patryk Jasik ◽  
Józef Sienkiewicz
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Dipole Moments ◽  
Potential Energy Curves ◽  
Ground Electronic State ◽  
Transition Dipole ◽  
Transition Dipole Moments ◽  
Condon Factors ◽  
Franck Condon ◽  
Calculated Potential Energy

AbstractWe present four promising schemes for photoassociative formation of KLi molecule in its ground electronic state. Analysis is based on newly calculated adiabatic potentials supported by transition dipole moments and Franck-Condon factors.

scholarly journals The enzyme aromatic amine dehydrogenase induces a substrate conformation crucial for promoting vibration that significantly reduces the effective potential energy barrier to proton transfer

2008 ◽  
Vol 5 (suppl_3) ◽  
pp. 225-232 ◽  
Author(s):  
Linus O Johannissen ◽  
Nigel S Scrutton ◽  
Michael J Sutcliffe
Keyword(s):  
Potential Energy ◽  
Proton Transfer ◽  
Aromatic Amine ◽  
Effective Potential ◽  
Energy Barrier ◽  
Transfer Event ◽  
Effective Potential Energy ◽  
Potential Energy Barrier ◽  
Mechanical Methods ◽  
Amine Dehydrogenase

The role of promoting vibrations in enzymic reactions involving hydrogen tunnelling is contentious. While models incorporating such promoting vibrations have successfully reproduced and explained experimental observations, it has also been argued that such vibrations are not part of the catalytic effect. In this study, we have employed combined quantum mechanical/molecular mechanical methods with molecular dynamics and potential energy surface calculations to investigate how enzyme and substrate motion affects the energy barrier to proton transfer for the rate-limiting H-transfer step in aromatic amine dehydrogenase (AADH) with tryptamine as substrate. In particular, the conformation of the iminoquinone adduct induced by AADH was found to be essential for a promoting vibration identified previously—this lowers significantly the ‘effective’ potential energy barrier, that is the barrier which remains to be surmounted following collective, thermally equilibrated motion attaining a quantum degenerate state of reactants and products. When the substrate adopts a conformation similar to that in the free iminoquinone, this barrier was found to increase markedly. This is consistent with AADH facilitating the H-transfer event by holding the substrate in a conformation that induces a promoting vibration.

Ab initio properties and potential energy surface of the ground electronic state of BeHe2+

2006 ◽  
Vol 429 (1-3) ◽  
pp. 335-340 ◽  
Author(s):  
Alister J. Page ◽  
David J.D. Wilson ◽  
Ellak I. von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electronic State ◽  
Energy Surface ◽  
Ground Electronic State

Rovibrational structure and potential energy function of the ground electronic state of ArXe

2010 ◽  
Vol 264 (2) ◽  
pp. 83-93 ◽  
Author(s):  
Lorena Piticco ◽  
Frédéric Merkt ◽  
Aleksander A. Cholewinski ◽  
Frederick R.W. McCourt ◽  
Robert J. Le Roy
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Energy Function ◽  
Potential Energy Function ◽  
Ground Electronic State
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