Explicitly correlated interaction potential energy profile of imidazole + CO2 complex

2015 ◽  
Vol 134 (5) ◽  
Author(s):  
S. Dalbouha ◽  
M. Prakash ◽  
V. Timón ◽  
N. Komiha ◽  
M. Hochlaf ◽  
...  
Keyword(s):  
Potential Energy ◽  
Interaction Potential ◽  
Energy Profile ◽  
Potential Energy Profile ◽  
Explicitly Correlated ◽  
Interaction Potential Energy

Potential-Energy Profile

2016 ◽  
Author(s):  
Victor Gold
Keyword(s):  
Potential Energy ◽  
Energy Profile ◽  
Potential Energy Profile

Multiproperty determination of a new N2–Ar intermolecular interaction potential energy surface

1993 ◽  
Vol 98 (10) ◽  
pp. 7926-7939 ◽  
Author(s):  
L. Beneventi ◽  
P. Casavecchia ◽  
G. G. Volpi ◽  
C. C. K. Wong ◽  
F. R. W. McCourt
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Intermolecular Interaction ◽  
Interaction Potential ◽  
Energy Surface ◽  
Intermolecular Interaction Potential ◽  
Interaction Potential Energy

Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51942-51949 ◽  
Author(s):  
Haitao Wang ◽  
Fu-Quan Bai ◽  
Xiaoshi Jia ◽  
Di Cao ◽  
Ravva Mahesh Kumar ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Interaction Potential ◽  
Energy Surface ◽  
Theoretical Study ◽  
Crystal Packing ◽  
Energy Minimum ◽  
Intermolecular Interaction Potential ◽  
Oxadiazole Derivatives ◽  
Interaction Potential Energy

One of the energy-minimum structures predicted by the intermolecular interaction potential energy surface computed using the M062x/6-31G** method closely resembled the crystal packing.

scholarly journals An ab initio study of the mechanism of formation of a silicic bis-heterocyclic compound from silylenesilylene (H2Si=Si:) and ethene

2012 ◽  
Vol 77 (1) ◽  
pp. 75-81
Author(s):  
Xiuhui Lu ◽  
Leyi Shi ◽  
Yongqing Li ◽  
Zhina Wang
Keyword(s):  
Potential Energy ◽  
Heterocyclic Compound ◽  
Singlet State ◽  
Reaction Pathway ◽  
Cycloaddition Reaction ◽  
Membered Ring ◽  
Energy Profile ◽  
Ab Initio Study ◽  
Mechanism Of Formation ◽  
Potential Energy Profile

The mechanism of the cycloaddition reaction of the formation of a silicic bis-heterocyclic compound between singlet state silylenesilylene (H2Si=Si:) and ethene wasi investigated by the CCSD(T)//MP2/6-31G* method. From the potential energy profile, it can be predicted that the reaction has one dominant reaction pathway. The presented rule of the dominant reaction pathway is that the [2+2] cycloaddition effect of the two reactants leads to the formation of a four-membered ring silylene (INT1). When the four-membered ring silylene (INT1) interacts with ethene, due to sp3 hybridization of the Si: atom in four-membered ring silylene (INT1), the four-membered ring silylene (INT1) further combines with ethene to form a silicic bis-heterocyclic compound (P2).

scholarly journals The effect of dissipation on the torque and force experienced by nanoparticles in an AC field

2014 ◽  
Vol 29 (01) ◽  
pp. 1450240
Author(s):  
F. Claro ◽  
R. Fuchs ◽  
P. Robles ◽  
R. Rojas
Keyword(s):  
Potential Energy ◽  
Electric Field ◽  
Interaction Potential ◽  
Interparticle Distance ◽  
Spherical Particles ◽  
Particle Rotation ◽  
The Past ◽  
Ac Electric Field ◽  
Ac Field ◽  
Interaction Potential Energy

We discuss the force and torque acting on spherical particles in an ensemble in the presence of a uniform AC electric field. We show that for a torque causing particle rotation to appear the particle must be absorptive. Our proof includes all electromagnetic excitations, which in the case of two or more particles gives rise to one or more resonances in the spectrum of force and torque depending on interparticle distance. Several peaks are found in the force and torque between two spheres at small interparticle distances, which coalesce to just one as the separation grows beyond three particle radii. We also show that in the presence of dissipation the force on each particle is nonconservative and may not be derived from the classical interaction potential energy as has been done in the past.

Sign in / Sign up

Export Citation Format

Share Document