scholarly journals Benchmarking density functionals in conjunction with Grimme's dispersion correction for noble gas dimers (Ne2 , Ar2 , Kr2 , Xe2 , Rn2 )

2017 ◽  
Vol 117 (9) ◽  
pp. e25358 ◽  
Author(s):  
Attila Kovács ◽  
Jan Cz. Dobrowolski ◽  
Sławomir Ostrowski ◽  
Joanna E. Rode
Keyword(s):  
Noble Gas ◽  
Density Functionals ◽  
Dispersion Correction ◽  
Noble Gas Dimers

scholarly journals On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng'= He-Xe): Relationships betweenStructure, Stability, and Bonding Character

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1305
Author(s):  
Stefano Borocci ◽  
Felice Grandinetti ◽  
Nico Sanna
Keyword(s):  
Theoretical Calculations ◽  
Noble Gas ◽  
Structure Stability ◽  
Covalent Bonds ◽  
Dissociation Energies ◽  
Non Covalent Interactions ◽  
The Difference ◽  
Noble Gas Dimers ◽  
Covalent Interactions ◽  
Cluster Level

The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng')+ (Ng, Ng' = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing interactions was, in particular, assayed using a method recently proposed by the authors to classify the chemical bonds involving the noble-gas atoms. The bond distances and dissociation energies of the investigated ions fall in rather large intervals, and follow regular periodic trends, clearly referable to the difference between the proton affinity (PA) of the various Ng and Ng'. These variations are nicely correlated with the bonding situation of the (Ng-H-Ng)+ and (Ng-H-Ng')+. The Ng-H and Ng'-H contacts range, in fact, between strong covalent bonds to weak, non-covalent interactions, and their regular variability clearly illustrates the peculiar capability of the noble gases to undergo interactions covering the entire spectrum of the chemical bond.

scholarly journals Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

2020 ◽  
Vol 139 (9) ◽  
Author(s):  
Á. Margócsy ◽  
Á. Szabados
Keyword(s):  
Wave Function ◽  
Asymptotic Behaviour ◽  
Noble Gas ◽  
Valence Bond ◽  
Coupled Cluster ◽  
Leading Order ◽  
Dispersion Interactions ◽  
Dispersion Energy ◽  
Generalized Valence Bond ◽  
Noble Gas Dimers

Abstract The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.

Frustrated Tunnel Ionization of Noble Gas Dimers with Rydberg-Electron Shakeoff by Electron Charge Oscillation

2013 ◽  
Vol 110 (2) ◽  
Author(s):  
A. von Veltheim ◽  
B. Manschwetus ◽  
W. Quan ◽  
B. Borchers ◽  
G. Steinmeyer ◽  
...  
Keyword(s):  
Noble Gas ◽  
Electron Charge ◽  
Tunnel Ionization ◽  
Rydberg Electron ◽  
Charge Oscillation ◽  
Noble Gas Dimers

scholarly journals A Density Functional Theory Investigation of Intramolecular Dispersion Forces in Buckyball-Buckybowl Complexes

2021 ◽  
Author(s):  
◽  
Ivan Welsh
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Linear Trend ◽  
Correction Term ◽  
Basis Set ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Ideal Candidate

<p>The electron-rich, concave face of corannulene makes it an ideal candidate to host electron-deficient fullerenes, such as C60. The host–guest system is dominated by weak van derWaals interactions. Modelling of the C60@corannulene complex was carried out with nine different density functionals: B3LYP, B97-D, BP86, CAM-B3LYP, M06-2X, PW91, t-HCTH, wB97X, and wB97X-D, using the 6-31G(d) basis set. Results indicated that the functionals including an empirical dispersion correction term, B97-D and wB97X-D, gave the most reliable binding energy values when compared with ab initio SCS-MP2 benchmark computations. Additionally, a number of complexes with functionalised corannulene bowls were modelled at the wB97X-D/6-31G(d) level, with NMR calculations performed at the GIAO/wB97X-D/dec-6-31G(d) level. A linear trend was revealed between the number of substituents on corannulene and the strength of binding within complex with C60. Calculated 1H NMR Dd values for methyl groups on methyl substituted corannulene bowls were also linearly dependent on binding energy. Further results are reported here.</p>

scholarly journals A Density Functional Theory Investigation of Intramolecular Dispersion Forces in Buckyball-Buckybowl Complexes

2021 ◽  
Author(s):  
◽  
Ivan Welsh
Keyword(s):  
Binding Energy ◽  
Density Functional ◽  
Linear Trend ◽  
Correction Term ◽  
Basis Set ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Ideal Candidate

<p>The electron-rich, concave face of corannulene makes it an ideal candidate to host electron-deficient fullerenes, such as C60. The host–guest system is dominated by weak van derWaals interactions. Modelling of the C60@corannulene complex was carried out with nine different density functionals: B3LYP, B97-D, BP86, CAM-B3LYP, M06-2X, PW91, t-HCTH, wB97X, and wB97X-D, using the 6-31G(d) basis set. Results indicated that the functionals including an empirical dispersion correction term, B97-D and wB97X-D, gave the most reliable binding energy values when compared with ab initio SCS-MP2 benchmark computations. Additionally, a number of complexes with functionalised corannulene bowls were modelled at the wB97X-D/6-31G(d) level, with NMR calculations performed at the GIAO/wB97X-D/dec-6-31G(d) level. A linear trend was revealed between the number of substituents on corannulene and the strength of binding within complex with C60. Calculated 1H NMR Dd values for methyl groups on methyl substituted corannulene bowls were also linearly dependent on binding energy. Further results are reported here.</p>

Imaging the impulsive alignment of noble-gas dimers via Coulomb explosion

2014 ◽  
Vol 89 (2) ◽  
Author(s):  
A. von Veltheim ◽  
B. Borchers ◽  
G. Steinmeyer ◽  
H. Rottke
Keyword(s):  
Noble Gas ◽  
Coulomb Explosion ◽  
Noble Gas Dimers
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