Modélisation classique de champs de forces d’interactions additives dans les agrégats de type X+ Arn, (X = Li et K); mécanisme de croissance

2008 ◽  
Vol 86 (7) ◽  
pp. 911-918 ◽  
Author(s):  
F Ben Salem ◽  
F Taarit ◽  
M Ben El Hadj Rhouma ◽  
Z Ben Lakhdar
Keyword(s):  
Monte Carlo ◽  
Mass Spectrum ◽  
Potential Energy ◽  
Relative Stability ◽  
Potential Energy Surfaces ◽  
Point Of View ◽  
Magic Numbers ◽  
Energy Surfaces ◽  
Structural Point ◽  
Good Agreement

The structure and stability of the Li+Arn and K+Arn clusters are studied using pair additive potentials adapted to reproduce the ab initio calculations that we estimate as the most accurate for the Li+Ar, K+Ar, and Ar–Ar dimers. The exploration of the potential energy surfaces of the Li+Arn and K+Arn systems was carried out with Wales’ method, which includes Monte-Carlo and deformation methods. From a structural point of view, one identifies a construction mechanism in very good agreement with the interpretation of the mass spectrum done by Velegrakis, including a difference for the n = 10 case. The study of the relative stability of these structures yields magic numbers for n = 8, 10, 14, 16, 18, 20, 22, 30, 32, and 34, which are in good agreement with the experiment. [Journal translation]

Monte Carlo studies of aqueous solution of nitrogen using different potential energy surfaces

1986 ◽  
Vol 58 (1) ◽  
pp. 65-83 ◽  
Author(s):  
E.S. Fois ◽  
A. Gamba ◽  
G. Morosi ◽  
P. Demontis ◽  
G.B. Suffritti
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Monte Carlo Studies ◽  
Energy Surfaces

Potential Energy Surfaces and Stability of O in Elemental and Compound Semiconductors

1992 ◽  
Vol 242 ◽  
Author(s):  
S. K. Estreicher ◽  
M. A. Roberson ◽  
C. H. Chu ◽  
J. Solinsky
Keyword(s):  
Potential Energy ◽  
Electronic Structures ◽  
Relative Stability ◽  
Potential Energy Surfaces ◽  
Compound Semiconductors ◽  
Energy Surfaces

ABSTRACTPotential energy surfaces and electronic structures of interstial oxygen (Oi) in cubic C, Si, AIP, SiC, and BN have been calculated. The equilibrium site is a bent-bridged bond. In compound semiconductors, Oi has a larger degree of bonding with the most electronegative of the host atoms (P, C, or N) than with the least electronegative one. In addition to the barrier for rotation of O, about the < 111 > axis, which does not involve breaking a bond, we calculated the barriers for migration between adjacent bond-centered sites. There are two such barriers in compound semiconductors. In order to estimate the relative stability of Oi in the various hosts, we calculated the energies involved in inserting O2 into the lattice and dissociating it into two isolated Oi's.

Computational and ultraviolet photoelectron spectroscopic evidence that (Z)-2-methyl-1,3-pentadiene prefers twisted s-cis conformers in the gas phase

1992 ◽  
Vol 70 (7) ◽  
pp. 1971-1977 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
George Timmins ◽  
Jiangong Ma ◽  
Timothy A. Wildman
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Computational Methods ◽  
Potential Energy Surfaces ◽  
Spectroscopic Evidence ◽  
Orbital Energies ◽  
Trans Conformer ◽  
Energy Surfaces ◽  
Good Agreement

A redetermination of the ultraviolet photoelectron (pe) spectrum of (Z)-2-methyl-1,3-pentadiene has led to a correction of the published spectrum. By studying (Z)-2-methyl-1,3,-pentadiene (1a) and (E)-2-methyl-1,3-pentadiene (1b) with MMX, MNDO, AM1, and abinitio MO computational methods and pe spectroscopy, we have shown that a combination of these methods provides useful insights on the conformational behaviour of methyl-substituted 1,3-dienes in the gas phase. Synthetic pe spectra, derived from the computed potential energy surfaces and angle-dependent orbital energies, are in good agreement with experiment. Thus, the E isomer prefers the s-trans conformer but the Z isomer prefers twisted s-cis conformations in the gas phase.

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