Accurate multireference configuration interaction calculations of the potential energy function and the dissociation energy of N2

1991 ◽  
Vol 94 (2) ◽  
pp. 1264-1270 ◽  
Author(s):  
Hans‐Joachim Werner ◽  
Peter J. Knowles
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Configuration Interaction ◽  
Energy Function ◽  
Potential Energy Function ◽  
Configuration Interaction Calculations

scholarly journals A reduced radial potential energy function for the halogen bond and the hydrogen bond in complexes B⋯XY and B⋯HX, where X and Y are halogen atoms

2014 ◽  
Vol 16 (24) ◽  
pp. 12415-12421 ◽  
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Force Constant ◽  
Dissociation Energy ◽  
Energy Function ◽  
Halogen Bond ◽  
Potential Energy Function ◽  
Halogen Atoms ◽  
Radial Potential ◽  
Bonded Complexes

The dissociation energy Dσ is directly proportional to the intermolecular stretching force constant kσ for many hydrogen- and halogen-bonded complexes.

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