An ab initio SCF-MO study of the hydrogen-bonded complexes formed between cyanoacetylene HCCCN and HF/HCl/HBr

1986 ◽  
Vol 135 ◽  
pp. 1-6 ◽  
Author(s):  
Alan Hinchliffe
Keyword(s):  
Ab Initio ◽  
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

Ab initio studies on the hydrogen bonded complexes between hydrogen fluoride and hydroxylamine

1991 ◽  
Vol 113 (14) ◽  
pp. 5248-5253 ◽  
Author(s):  
Richard E. Brown ◽  
Qingguo Zhang ◽  
Rodney J. Bartlett
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab Initio/DFT and AIM Studies on Dual Hydrogen-Bonded Complexes of 2-Hydroxypyridine/2-Pyridone Tautomerism

2007 ◽  
Vol 111 (24) ◽  
pp. 5244-5252 ◽  
Author(s):  
Dong-ling Wu ◽  
Lang Liu ◽  
Guang-fei Liu ◽  
Dian-zeng Jia
Keyword(s):  
Ab Initio ◽  
Ab Initio Dft ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Hydrogen bonded complexes of acetylene and boric acid: A matrix isolation infrared and ab initio study

2011 ◽  
Vol 991 (1-3) ◽  
pp. 35-41 ◽  
Author(s):  
K. Sundararajan ◽  
N. Ramanathan ◽  
Bishnu Prasad Kar ◽  
K.S. Viswanathan
Keyword(s):  
Boric Acid ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Ab Initio Study ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Ab initio studies on hydrogen-bonded complexes involving hydrogen cyanide and cyanoacetylene

1987 ◽  
Vol 91 (12) ◽  
pp. 3157-3160 ◽  
Author(s):  
Jose Glauco R. Tostes ◽  
C. A. Taft ◽  
Mozart N. Ramos
Keyword(s):  
Ab Initio ◽  
Hydrogen Cyanide ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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