The Position-Dependent Reaction Force Constant in Bond Dissociation/Formation

2008 ◽  
Vol 73 (6-7) ◽  
pp. 822-830 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray

The concept of a position-dependent reaction force constant κ(R) can be used to distinguish the two phases of bond dissociation or formation: stretched bond, κ(R) > 0, and interacting but separate fragments, κ(R) < 0. The transition between these phases is at κ(R) = 0, which coincides with the minimum (for dissociation) or maximum (for formation) of the reaction force. As was shown earlier, all of these occur (for diatomic molecules) at the separation R at which the system's energy relative to equilibrium is about 27% of its dissociation energy.

2013 ◽  
Vol 19 (10) ◽  
pp. 4111-4118 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
Pablo Jaque

1975 ◽  
Vol 30 (1) ◽  
pp. 21-27
Author(s):  
M. P. Bhutra ◽  
S. P. Tandon ◽  
P. P. Vaishnava

Abstract An accurate relation, connecting dissociation energy D0, force constant for infinitesimal amplitude ke and internuclear equilibrium distance re has been deduced from Varshni and Shukla's potential function. It is of the form D0=ke {A + B re2 + C re4), where A, B and C are constants and are the same for groups of similar diatomic molecules. The values of D0 estimated by this relation are in better agreement with the observed ones than those estimated by Somayajulu, and Tandon et al.


2019 ◽  
Vol 21 (14) ◽  
pp. 7412-7428 ◽  
Author(s):  
Diana Yepes ◽  
Joel Valenzuela ◽  
Jorge I. Martínez-Araya ◽  
Patricia Pérez ◽  
Pablo Jaque

The performance of 24 KS-DFT-based methods (GGA, MGGA, HGGA, HMGGA, and DHGGA) was assessed, finding that M11 and M06-2X (HMGGA) predicting reliable TS geometries, energetics, and (a)synchronicities in Diels–Alder reactions.


2020 ◽  
Vol 124 (12) ◽  
pp. 2372-2379 ◽  
Author(s):  
Felipe Urcelay ◽  
Alejandro Toro-Labbé ◽  
Soledad Gutiérrez-Oliva

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