Charge-Transfer Energy in the Water−Hydrogen Molecular Aggregate Revealed by Molecular-Beam Scattering Experiments, Charge Displacement Analysis, and ab Initio Calculations

2010 ◽  
Vol 132 (37) ◽  
pp. 13046-13058 ◽  
Author(s):  
Leonardo Belpassi ◽  
Michael L. Reca ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
Fernando Pirani ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Molecular Beam ◽  
Molecular Aggregate ◽  
Transfer Energy ◽  
Molecular Beam Scattering ◽  
Charge Transfer Energy ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Water Hydrogen

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

2020 ◽  
Author(s):  
John Herbert ◽  
Kevin Carter-Fenk
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
General Mechanism ◽  
Transfer Energy ◽  
Charge Transfer Energy ◽  
Conformational Preferences ◽  
Left And Right ◽  
Induction Energy ◽  
Water Hydrogen

Binary halide–water complexes X<sup>–</sup>(H<sub>2</sub>O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X<sup>–</sup>(H<sub>2</sub>O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a <i>C<sub>2v</sub></i>-symmetric saddle point, with a tunneling barrier height that is < 2 kcal/mol except in the case of F<sup>–</sup>(H<sub>2</sub>O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (< 2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X<sup>–</sup>(H<sub>2</sub>O) and provides a driving force for the formation of quasi-linear X<sup>...</sup>H–O hydrogen bonds. Charge-transfer energies correlate well with measured O–H vibrational redshifts for both halide–water complexes as well as OH<sup>–</sup>(H<sub>2</sub>O) and NO<sub>2</sub><sup>–</sup>(H<sub>2</sub>O), providing some indication of a general mechanism. <br>

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond

2020 ◽  
Author(s):  
John Herbert ◽  
Kevin Carter-Fenk
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
General Mechanism ◽  
Transfer Energy ◽  
Charge Transfer Energy ◽  
Conformational Preferences ◽  
Left And Right ◽  
Induction Energy ◽  
Water Hydrogen

Binary halide–water complexes X<sup>–</sup>(H<sub>2</sub>O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, the X<sup>–</sup>(H<sub>2</sub>O) potential energy surface (for X = F, Cl, Br, or I) is characterized by symmetric left and right hydrogen bonds separated by a <i>C<sub>2v</sub></i>-symmetric saddle point, with a tunneling barrier height that is < 2 kcal/mol except in the case of F<sup>–</sup>(H<sub>2</sub>O). Our analysis demonstrates that the charge-transfer energy is correspondingly small (< 2 kcal/mol except for X = F), considerably smaller than the electrostatic interaction energy. Nevertheless, charge transfer plays a crucial role determining the conformational preferences of X<sup>–</sup>(H<sub>2</sub>O) and provides a driving force for the formation of quasi-linear X<sup>...</sup>H–O hydrogen bonds. Charge-transfer energies correlate well with measured O–H vibrational redshifts for both halide–water complexes as well as OH<sup>–</sup>(H<sub>2</sub>O) and NO<sub>2</sub><sup>–</sup>(H<sub>2</sub>O), providing some indication of a general mechanism. <br>

Nature and Stability of Weak Halogen Bonds in the Gas Phase: Molecular Beam Scattering Experiments and Ab Initio Charge Displacement Calculations

2011 ◽  
Vol 11 (10) ◽  
pp. 4279-4283 ◽  
Author(s):  
David Cappelletti ◽  
Pietro Candori ◽  
Fernando Pirani ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Beam ◽  
Halogen Bonds ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement

scholarly journals Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

2006 ◽  
Vol 125 (13) ◽  
pp. 133111 ◽  
Author(s):  
David Cappelletti ◽  
Alessandra F. A. Vilela ◽  
Patricia R. P. Barreto ◽  
Ricardo Gargano ◽  
Fernando Pirani ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Beam ◽  
Rare Gases ◽  
Molecular Beam Scattering ◽  
Beam Scattering

Inelastic Collision Processes of Methane and Ethane Molecules at a Pt(111) Surface Studied by Molecular Beam Scattering Techniques

1999 ◽  
Vol 38 (Part 1, No. 12A) ◽  
pp. 6910-6914 ◽  
Author(s):  
Shinjiro Yagyu ◽  
Yasunobu Kino ◽  
Toshiyuki Ikeuchi ◽  
Tomomi Hiraoka ◽  
Takahiro Kondo ◽  
...  
Keyword(s):  
Molecular Beam ◽  
Inelastic Collision ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Collision Processes
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