This title appears in the Scientific Report :
2003
Please use the identifier:
http://hdl.handle.net/2128/1351 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.1568081 in citations.
Density functional and Monte Carlo studies of sulfur: I. Structure and bonding in Sn clusters (n=2-18)
Density functional and Monte Carlo studies of sulfur: I. Structure and bonding in Sn clusters (n=2-18)
Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, and for chains with up to ten atoms. There are many isomers of both types, and the calculations predict the existence of new forms. Larger rings and chains are very flexible, with numerous local energ...
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Personal Name(s): | Jones, G. J. |
---|---|
Ballone, P. | |
Contributing Institute: |
Theorie I; IFF-TH-I |
Published in: | The @journal of chemical physics, 118 (2003) S. 9257 - 9265 |
Imprint: |
Melville, NY
American Institute of Physics
2003
|
Physical Description: |
9257 - 9265 |
DOI: |
10.1063/1.1568081 |
Document Type: |
Journal Article |
Research Program: |
Kondensierte Materie |
Series Title: |
Journal of Chemical Physics
118 |
Subject (ZB): | |
Link: |
Get full text OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.1568081 in citations.
Density functional calculations have been performed for ring isomers of sulfur with up to 18 atoms, and for chains with up to ten atoms. There are many isomers of both types, and the calculations predict the existence of new forms. Larger rings and chains are very flexible, with numerous local energy minima. Apart from a small, but consistent overestimate in the bond lengths, the results reproduce experimental structures where known. Calculations are also performed on the energy surfaces of S-8 rings, on the interaction between a pair of such rings, and the reaction between one S-8 ring and the triplet diradical S-8 chain. The results for potential energies, vibrational frequencies, and reaction mechanisms in sulfur rings and chains provide essential ingredients for Monte Carlo simulations of the liquid-liquid phase transition. The results of these simulations will be presented in Part II. (C) 2003 American Institute of Physics. |