Vibrational frequencies from anharmonic ab initio/empirical potential energy functions. I. Method and application to H2O, HNO, HOF and HOCl

1979 ◽  
Vol 40 (1-2) ◽  
pp. 33-44 ◽  
Author(s):  
Peter Botschwina
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Vibrational Frequencies ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Empirical Potential

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

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