Counterpoise correction is not useful for short and Van der Waals distances but may be useful at long range

2011 ◽  
Vol 32 (13) ◽  
pp. 2896-2901 ◽  
Author(s):  
Xiao Wei Sheng ◽  
Lukasz Mentel ◽  
Oleg V. Gritsenko ◽  
Evert Jan Baerends
Keyword(s):  
Long Range ◽  
Van Der Waals ◽  
Counterpoise Correction

scholarly journals Tuning adlayer-substrate interactions of graphene/h-BN heterostructures on Cu(111)–Ni and Ni(111)–Cu surface alloys

RSC Advances ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 1916-1927
Author(s):  
Jianmei Huang ◽  
Qiang Wang ◽  
Pengfei Liu ◽  
Guang-hui Chen ◽  
Yanhui Yang
Keyword(s):  
Long Range ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Alloy Surface ◽  
Surface Alloys ◽  
Substrate Interactions

The evolution of the interface and interaction of h-BN and graphene/h-BN (Gr/h-BN) on Cu(111)–Ni and Ni(111)–Cu surface alloys versus the Ni/Cu atomic percentage on the alloy surface were comparatively studied by DFT-D2, including critical long-range van der Waals forces.

LONG RANGE FORCES BETWEEN HYDROGEN MOLECULES

1955 ◽  
Vol 33 (11) ◽  
pp. 668-678 ◽  
Author(s):  
F. R. Britton ◽  
D. T. W. Bean
Keyword(s):  
Wave Function ◽  
Long Range ◽  
Ground State ◽  
Close Agreement ◽  
Van Der Waals ◽  
Wave Functions ◽  
Numerical Factor ◽  
Hydrogen Molecules ◽  
Static Quadrupole

Long range forces between two hydrogen molecules are calculated by using methods developed by Massey and Buckingham. Several terms omitted by them and a corrected numerical factor greatly change results for the van der Waals energy but do not affect their results for the static quadrupole–quadrupole energy. By using seven approximate ground state H2 wave functions information is obtained regarding the dependence of the van der Waals energy on the choice of wave function. The value of this energy averaged over all orientations of the molecular axes is found to be approximately −11.0 R−6 atomic units, a result in close agreement with semiempirical values.

Computer Simulation of Colloidal Aggregation Induced by Directionalism of Long Range van der Waals Forces

2007 ◽  
Vol 23 (08) ◽  
pp. 1241-1246 ◽  
Author(s):  
XIONG Hai-Ling ◽  
◽  
◽  
YUAN Yong-Zhi ◽  
LI Hang ◽  
...  
Keyword(s):  
Computer Simulation ◽  
Long Range ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Colloidal Aggregation

Roaming Reactions and Dynamics in the van der Waals Region

2020 ◽  
Vol 71 (1) ◽  
pp. 77-100 ◽  
Author(s):  
Arthur G. Suits
Keyword(s):  
Long Range ◽  
Internal State ◽  
Chemical Reactivity ◽  
Van Der Waals ◽  
Quantum Effects ◽  
Experimental Results ◽  
Unexpected Formation ◽  
Chemical Systems ◽  
Definition Of

Roaming reactions were first clearly identified in photodissociation of formaldehyde 15 years ago, and roaming dynamics are now recognized as a universal aspect of chemical reactivity. These reactions typically involve frustrated near-dissociation of a quasibound system to radical fragments, followed by reorientation at long range and intramolecular abstraction. The consequences can be unexpected formation of molecular products, depletion of the radical pool in chemical systems, and formation of products with unusual internal state distributions. In this review, I examine some current aspects of roaming reactions with an emphasis on experimental results, focusing on possible quantum effects in roaming and roaming dynamics in bimolecular systems. These considerations lead to a more inclusive definition of roaming reactions as those for which key dynamics take place at long range.

scholarly journals Electrostatic attraction caused by triboelectrification in climbing geckos

Friction ◽  
2020 ◽  
Author(s):  
Yi Song ◽  
Zhouyi Wang ◽  
Yang Li ◽  
Zhendong Dai
Keyword(s):  
Long Range ◽  
Capillary Force ◽  
Electrostatic Force ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Electrostatic Attraction ◽  
Distance Range ◽  
Hybrid Mechanism ◽  
Adhesion Model ◽  
Gecko Adhesion

Abstract Adhesion achieved through feet setae is fundamental for gecko agilely maneuvering. Although diverse hypotheses have been proposed, none of them thoroughly explains the setae function, implying a kind of hybrid-mechanism-based adhesion in geckos. In addition to van der Waals interactions and capillary force, the electrostatic attraction that emerges from triboelectrification was suggested as a component of setae adhesion. Nevertheless, the contribution by electrostatic attraction to the total setae attachment is still controversial. In this study, we analyzed the occurrence of electrostatic attraction at gecko setae through experiments and model analyses. By touching the substrates with only ∼1/70th of the foot area, freely wall-climbing geckos developed tribocharge at their feet setae with a density of ∼277 pC/mm2, generating electrostatic attractions with a strength of ∼4.4 mN/mm2. From this perspective, the adhesion driven by triboelectrification could account for about 1% of total adhesion. Model analyses at spatula level indicated a similar result showing that the electrostatic force might account for ∼3% of the adhesion that facilitates wall-climbing in geckos. The low contribution of the electrostatic force partly explains why geckos always face difficulty in maneuvering onto those substrates (e.g., teflon) where they could easily develop tribocharge but difficultly generate van der Waals force. However, long-range electrostatic forces may play other roles in a distance range where the van der Waals interaction cannot function. These findings not only add to our understanding of the mechanism of gecko adhesion, but also will help us advance gecko-inspired fibular adhesives.

Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation

2010 ◽  
Vol 12 (7) ◽  
pp. 1440-1443 ◽  
Author(s):  
Jong-Won Song ◽  
Takao Tsuneda ◽  
Takeshi Sato ◽  
Kimihiko Hirao
Keyword(s):  
Long Range ◽  
Van Der Waals

Long-Range Behavior of the van der Waals Force

2017 ◽  
Vol 70 (9) ◽  
pp. 1633-1671 ◽  
Author(s):  
Ioannis Anapolitanos ◽  
Israel Michael Sigal
Keyword(s):  
Long Range ◽  
Van Der Waals ◽  
Van Der Waals Force
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