Raman H-bond pair volume for water

2004 ◽  
Vol 121 (6) ◽  
pp. 2729 ◽  
Author(s):  
George E. Walrafen
Keyword(s):  
Bond Pair

Bond-bond pair calculations of rotational barriers

1985 ◽  
Vol 115 (4-5) ◽  
pp. 395-400 ◽  
Author(s):  
Valerio Magnasco ◽  
Marina Rui ◽  
Gian Franco Musso ◽  
Giuseppe Figari
Keyword(s):  
Rotational Barriers ◽  
Bond Pair

Interaction between atoms and surfaces: A bond-pair description based on an extended Anderson model

1998 ◽  
Vol 58 (8) ◽  
pp. 5007-5021 ◽  
Author(s):  
P. G. Bolcatto ◽  
E. C. Goldberg ◽  
M. C. G. Passeggi
Keyword(s):  
Anderson Model ◽  
Bond Pair

BN-substituted diphenylacetylene: a basic model for conjugated π-systems containing the BN bond pair

2012 ◽  
Vol 3 (3) ◽  
pp. 825-829 ◽  
Author(s):  
Adam J. V. Marwitz ◽  
Ashley N. Lamm ◽  
Lev N. Zakharov ◽  
Monica Vasiliu ◽  
David A. Dixon ◽  
...  
Keyword(s):  
Basic Model ◽  
Bond Pair

Molecular force field for chlorine trifluoride

1965 ◽  
Vol 18 (3) ◽  
pp. 261 ◽  
Author(s):  
MG Krishna ◽  
K Ramaswamy ◽  
R Pichai
Keyword(s):  
Force Field ◽  
Force Constant ◽  
Lone Pair ◽  
Pair Interaction ◽  
Pair Bond ◽  
Approximate Relation ◽  
Lone Pairs ◽  
Bond Pair ◽  
Molecular Force ◽  
Molecular Force Field

An attempt has been made to modify the UBFF for chlorine trifluoride by taking into account the presence of lone pairs of electrons, on the lines suggested by Pariseau, Wu, and Overend. It was found that the lone-pair-bond-pair interaction is less than the lone-pair-lone-pair interaction which is considerably lower than the stretching force constant for the lone pair of electrons. An approximate relation between the above interactions was obtained.

scholarly journals On the Nature of the Bonding in Coinage Metal Halides

Molecules ◽  
2022 ◽  
Vol 27 (2) ◽  
pp. 490
Author(s):  
Slađana Đorđević ◽  
Slavko Radenković ◽  
Sason Shaik ◽  
Benoît Braïda
Keyword(s):  
Valence Bond ◽  
Lone Pair ◽  
Metal Halides ◽  
Covalent Bonds ◽  
Coinage Metal ◽  
Bond Pair ◽  
High Level ◽  
Copper Halides ◽  
Large Charge ◽  
Charge Shift

This article analyzes the nature of the chemical bond in coinage metal halides using high-level ab initio Valence Bond (VB) theory. It is shown that these bonds display a large Charge-Shift Bonding character, which is traced back to the large Pauli pressure arising from the interaction between the bond pair with the filled semicore d shell of the metal. The gold-halide bonds turn out to be pure Charge-Shift Bonds (CSBs), while the copper halides are polar-covalent bonds and silver halides borderline cases. Among the different halogens, the largest CSB character is found for fluorine, which experiences the largest Pauli pressure from its σ lone pair. Additionally, all these bonds display a secondary but non-negligible π bonding character, which is also quantified in the VB calculations.

Molecular conduction using the parameter-free bond-pair model

2005 ◽  
Vol 36 (3-6) ◽  
pp. 605-607
Author(s):  
P.G. Bolcatto ◽  
E.C. Goldberg ◽  
M.C.G. Passeggi
Keyword(s):  
Pair Model ◽  
Bond Pair ◽  
Molecular Conduction
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