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.

Interaction potential energy surface between superatoms

2020 ◽  
Vol 56 (93) ◽  
pp. 14681-14684
Author(s):  
Qingyue Zhang ◽  
Yang Gao ◽  
Rui Wang ◽  
Yu Zhu ◽  
Weiyu Xie ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Interaction Potential ◽  
Energy Surface ◽  
Interaction Potential Energy

Potential energy surface of superatoms associated with distance and angle.

Ab initio determination of the CN–NH3 capture potential energy surface

1999 ◽  
Vol 241 (1) ◽  
pp. 29-42 ◽  
Author(s):  
Alexandre Faure ◽  
Claire Rist ◽  
Pierre Valiron
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface

scholarly journals Rotational de-excitation of tricarbon monosulfide (C3S) in collision with (He): potential energy surface and rates

2020 ◽  
Vol 365 (12) ◽  
Author(s):  
E. Sahnoun ◽  
M. Ben Khalifa ◽  
F. Khadri ◽  
K. Hammami
Keyword(s):  
Potential Energy ◽  
Interstellar Medium ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Accurate Determination ◽  
Carbon Chain ◽  
Basis Sets ◽  
Rate Coefficients

AbstractDespite that the tricarbon monosulfide (C3S) is among the first sulfur-containing carbon-chain molecules to be detected in the interstellar medium, no studies focused on the determination of its collisional rates. These rate coefficients are essential to estimate the abundance of C3S in the interstellar medium. Computations of the C3S($^{1}\Sigma^{+}$ Σ + 1 ) downward rate coefficients, induced by collision with He, are performed by averaging the integral cross sections at low temperature (below $25~\text{K}$ 25 K ). Calculations of the cross sections in the close-coupling quantum time independent formalism for $E_{c}\leq110~\text{cm}^{-1}$ E c ≤ 110 cm − 1 and $J\leq10$ J ≤ 10 are based on a new 2-D potential energy surface. This PES is obtained from the explicit correlated coupled cluster with a single, double and perturbative triple excitation [ccsd(t)-f12] ab initio approach and the aug-cc-pVTZ basis sets. The PES have a global minimum of $-55.69~\text{cm}^{-1}$ − 55.69 cm − 1 located at $R=6.25$ R = 6.25 bohr and $\theta=94^{\circ}$ θ = 94 ∘ , and a second minimum of $-36.95~\text{cm}^{-1}$ − 36.95 cm − 1 at $R=9.35$ R = 9.35 bohr and $\theta=0^{\circ}$ θ = 0 ∘ . A comparison of C3S rates with those of the isoelectronic molecule C3O was made. The results indicate a great temperature dependence of the rates for transitions of $\Delta J>2$ Δ J > 2 . We expect that the new collisional data will allow for accurate determination of the C3S abundance in several interstellar regions.

Rheological Determination of Interaction Potential Energy for Aqueous Clay Suspensions

Langmuir ◽  
2003 ◽  
Vol 19 (19) ◽  
pp. 8109-8114 ◽  
Author(s):  
Christophe Baravian ◽  
Delphine Vantelon ◽  
Fabien Thomas
Keyword(s):  
Potential Energy ◽  
Interaction Potential ◽  
Interaction Potential Energy ◽  
Clay Suspensions
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