scholarly journals Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

2015 ◽  
Vol 119 (4) ◽  
pp. 1840-1850 ◽  
Author(s):  
Yi-Pei Li ◽  
Joseph Gomes ◽  
Shaama Mallikarjun Sharada ◽  
Alexis T. Bell ◽  
Martin Head-Gordon
Keyword(s):  
Harmonic Oscillator ◽  
Force Field ◽  
Oscillator Model ◽  
Rigid Rotor ◽  
Harmonic Oscillator Model ◽  
Force Field Parameters

The harmonic oscillator model in predissociation

1978 ◽  
Vol 33 (2) ◽  
pp. 205-217 ◽  
Author(s):  
Michael L. Sink ◽  
André D. Bandrauk
Keyword(s):  
Harmonic Oscillator ◽  
Oscillator Model ◽  
Harmonic Oscillator Model
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