Ab Initio Benchmark Study of (2-Pyridone)2, a Strongly Bound Doubly Hydrogen-Bonded Dimer

2004 ◽  
Vol 108 (1) ◽  
pp. 157-165 ◽  
Author(s):  
Andreas Müller ◽  
Martin Losada ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Hydrogen Bonded

An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers

2006 ◽  
Vol 110 (45) ◽  
pp. 12512-12518 ◽  
Author(s):  
Jann A. Frey ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
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
Sign in / Sign up

Export Citation Format

Share Document