Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies

2002 ◽  
Vol 106 (29) ◽  
pp. 6775-6782 ◽  
Author(s):  
Oleg Lukin ◽  
Jerzy Leszczynski
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio Hf ◽  
Bonded Complexes ◽  
Hydrogen Bonded

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.

An ab initio investigation of some hydrogen-bonded complexes of methanethiol

2010 ◽  
Vol 976 (1-3) ◽  
pp. 115-118 ◽  
Author(s):  
Bradley C. Bricknell ◽  
Thomas A. Ford
Keyword(s):  
Ab Initio ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio studies of hydrogen-bonded complexes between uracil and HCl

1991 ◽  
Vol 235 (3-4) ◽  
pp. 409-415 ◽  
Author(s):  
Z. Latajka ◽  
H. Ratajczak ◽  
Th. Zeegers-Huyskens ◽  
S. Scheiner
Keyword(s):  
Ab Initio ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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