Validity of the function counterpoise method and ab initio calculations of van der Waals interaction energy

1991 ◽  
Vol 95 (9) ◽  
pp. 3582-3588 ◽  
Author(s):  
Fu Ming Tao ◽  
Yuh Kang Pan
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Interaction Energy ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Counterpoise Method

scholarly journals Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

2008 ◽  
Vol 346 (1-3) ◽  
pp. 237-246 ◽  
Author(s):  
Mirjana Mladenović ◽  
Marius Lewerenz ◽  
Geraldine Cilpa ◽  
Pavel Rosmus ◽  
Gilberte Chambaud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
High Level

scholarly journals Amphoteric behavior of hydrogen (H+1 and H−1) in complex hydrides from van der Waals interaction-including ab initio calculations

2019 ◽  
Vol 7 (11) ◽  
pp. 6228-6240 ◽  
Author(s):  
S. Kiruthika ◽  
H. Fjellvåg ◽  
P. Ravindran
Keyword(s):  
Hydrogen Storage ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Storage Capacity ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Hydrogen Ions ◽  
Simultaneous Presence ◽  
Hydrogen Storage Capacity ◽  
Complex Hydrides

The simultaneous presence of positively and negatively charged hydrogen ions in the same structure improves the volumetric hydrogen storage capacity.

scholarly journals Van der Waals interactions between polymers with sequence-specific polarizabilities: Stiff polymers and Gaussian coils

2016 ◽  
Vol 31 (02n03) ◽  
pp. 1641035 ◽  
Author(s):  
Bing-Sui Lu ◽  
Ali Naji ◽  
Rudolf Podgornik
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Pairwise Interaction ◽  
Van Der Waals Interaction ◽  
Van Der Waals Interactions ◽  
Attractive Interaction ◽  
Gyration Radius ◽  
Interaction Energies ◽  
Anisotropic Interaction ◽  
Decay Behavior

We consider the van der Waals interaction between a pair of polymers with quenched heterogeneous sequences of local polarizabilities along their backbones, and study the effective pairwise interaction energy for both stiff polymers and flexible Gaussian coils. In particular, we focus on the cases where the pair of polarizability sequences are (i) distinct and (ii) identical. We find that the pairwise interaction energies of distinct and identical Gaussian coils are both isotropic and exhibit the same decay behavior for separations larger than their gyration radius, in contradistinction to the orientationally anisotropic interaction energies of distinct and identical stiff polymers. For both Gaussian coils and stiff polymers, the attractive interaction between identical polymers is enhanced if the polarizability sequence is more heterogeneous.

Ab initio study of van der Waals interaction of formamide with a nonpolar partner. Ar⋅⋅⋅H2NCOH complex

1996 ◽  
Vol 105 (18) ◽  
pp. 8213-8222 ◽  
Author(s):  
Beata Kukawska‐Tarnawska ◽  
Grzegorz Chal/asiński ◽  
Mal/gorzata M. Szçześniak
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Ab Initio Study
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