scholarly journals Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers

2021 ◽  
Vol 3 (3) ◽  
Author(s):  
Ornella Vaccarelli ◽  
Dmitry V. Fedorov ◽  
Martin Stöhr ◽  
Alexandre Tkatchenko
Keyword(s):  
Van Der Waals ◽  
Mechanical Force ◽  
Force Balance ◽  
Quantum Mechanical ◽  
Pauli Repulsion

scholarly journals Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

2018 ◽  
Vol 121 (18) ◽  
Author(s):  
Dmitry V. Fedorov ◽  
Mainak Sadhukhan ◽  
Martin Stöhr ◽  
Alexandre Tkatchenko
Keyword(s):  
Van Der Waals ◽  
Quantum Mechanical ◽  
Dipole Polarizability ◽  
Atomic Dipole

Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations

2004 ◽  
Vol 339 (5) ◽  
pp. 937-948 ◽  
Author(s):  
Lars Hemmingsen ◽  
Daniel E. Madsen ◽  
Anders L. Esbensen ◽  
Lars Olsen ◽  
Søren B. Engelsen
Keyword(s):  
Force Fields ◽  
Mechanical Force ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Mechanical Force Fields

Towards a quantum mechanical force field for carbohydrates: a reparametrized semi-empirical MO approach

2004 ◽  
Vol 394 (4-6) ◽  
pp. 429-436 ◽  
Author(s):  
Jonathan P. McNamara ◽  
Abdul-Mueed Muslim ◽  
Hoda Abdel-Aal ◽  
Hong Wang ◽  
Matthias Mohr ◽  
...  
Keyword(s):  
Force Field ◽  
Mechanical Force ◽  
Quantum Mechanical ◽  
Semi Empirical

Scaled quantum mechanical force fields for trifluoromethyl selenium derivatives. I. The CF3SeCN and CF3SeCH3 molecules

2006 ◽  
Vol 84 (12) ◽  
pp. 1626-1631 ◽  
Author(s):  
L E Fernández ◽  
E L Varetti
Keyword(s):  
Density Functional ◽  
Force Fields ◽  
Chemical Species ◽  
Mechanical Force ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Functional Theory ◽  
Definition Of ◽  
Theoretical Results ◽  
Mechanical Force Fields

Force fields and vibrational properties were calculated for the trifluoromethyl selenium derivatives, CF3SeCN and CF3SeCH3, by means of density functional theory (DFT) techniques. The existing experimental data and assignments for these molecules were confirmed by the theoretical results. These data were subsequently used in the definition of scaled quantum mechanical force fields for such chemical species. The obtained force constants are compared with results previously published for similar compounds.Key words: trifluoromethyl selenium, force constants, structure, DFT calculation.

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