Ab initio studies of weakly bound complexes between some nonpolar molecules and hydrogen fluoride

1983 ◽  
Vol 78 (9) ◽  
pp. 5733-5737 ◽  
Author(s):  
A. M. Sapse
Keyword(s):  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Weakly Bound ◽  
Weakly Bound Complexes ◽  
Nonpolar Molecules

Weakly Bound Complexes of N2O:  An ab Initio Theoretical Analysis Toward the Design of N2O Receptors

2007 ◽  
Vol 111 (11) ◽  
pp. 2077-2083 ◽  
Author(s):  
Mohammad Solimannejad ◽  
Ibon Alkorta ◽  
Jose Elguero
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio ◽  
Weakly Bound ◽  
Weakly Bound Complexes

scholarly journals Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules

2007 ◽  
Vol 5 (4) ◽  
pp. 1007-1018 ◽  
Author(s):  
Issac Jimenez-Fabian ◽  
Abraham Jalbout ◽  
Abderahim Boutalib
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Conformational Study ◽  
Weakly Bound ◽  
Hydrogen Halides ◽  
Strength Of Interaction ◽  
Weakly Bound Complexes ◽  
Aluminium Trichloride ◽  
High Level

AbstractIn this work we present the results of high level ab initio calculations on weakly bound complexes of aluminium trichloride and hydrogen halides, HX, halogens, X2 and diatomic interhalogens, XY (where X, Y = F, Cl, Br). Based upon these calculations we have predicted that all structures in the staggered conformation (except for Cl3AlFH and Cl3AlClH) are stable minima while those in the eclipsed configurations are transition state structures. In the XH complexes the strength of interaction with the Cl3Al group is FH > ClH > BrH. In the case of X2 species it is Br2 > F2 > Cl2, and finally in the XY (YX) group it is: FBr > ClBr > FCl > BrCl > BrF > ClF.

scholarly journals Vibrational nonlinear optical properties of spatially confined weakly bound complexes

2017 ◽  
Vol 19 (35) ◽  
pp. 24276-24283 ◽  
Author(s):  
Robert Zaleśny ◽  
Marta Chołuj ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak ◽  
Josep M. Luis
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Weakly Bound ◽  
Spatial Confinement ◽  
Weakly Bound Complexes ◽  
High Level

Vibrational nonlinear optical properties of weakly bound complexes are less susceptible to spatial confinement than their electronic counterparts – a novel inference from high-levelab initiocomputations.

scholarly journals Modelling excited states of weakly bound complexes with density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14455-14462 ◽  
Author(s):  
Edward A. Briggs ◽  
Nicholas A. Besley
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Rydberg State ◽  
Dispersion Correction ◽  
Weakly Bound ◽  
Functional Theory ◽  
Weakly Bound Complexes

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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