Structural analysis of the cyclic AlO2 and AlS2 systems in doublet and quartet states at density functional theory and the electron correlation levels
The geometries and the bonding properties have been predicted for cyclic AlO2 and AlS2 species in doublet and quartet states using density functional theory, the second, third, and fourth orders Molle...
The geometries and the bonding properties have been predicted for cyclic AlO2 and AlS2 species in doublet and quartet states using density functional theory, the second, third, and fourth orders Molle...
Full configuration interaction and multiconfigurational spin density in boron and carbon atoms
The reliability of spin polarization method results for atomic spin densities, obtained with several widely used Gaussian basis sets, is examined by comparison with the results of full configuration i...
The reliability of spin polarization method results for atomic spin densities, obtained with several widely used Gaussian basis sets, is examined by comparison with the results of full configuration i...
Isomeric structures and energies of H
clusters (n=13, 15, and 17)
J. Chem. Phys. 113, 4230 (2000); doi:10.1063/1.1288381
Issue Date: 8 September 2000
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Ab initio calculations have been performed for the H clusters (n = 3–17; odd) at Møller–Plesset second order (MP2)/6-311G(mp), Møller–Plesset complete fourth order (MP4)/6-311G(mp), and coupled-cluster single-double-triple [CCSD(T)/6-311G(1p)] levels of calculations. Such hydrogen clusters are constituted by an H
core in which H2 units are bound. In order to understand the features of these bindings, enthalpy and entropy variations upon cluster formation, binding energies, and charge distributions have been computed, and a molecular orbital analysis, based on localized orbital, was performed. Our results show that the way the first three H2 units bind to the H core is fundamentally different from the others, providing an explanation for the binding energies observed for these molecules. For the H
, H
, and H
clusters, the way in which the external H2 units are distributed around the H plane leads to the formation of different isomers with very close energies, but with a rotational barrier large enough to inhibit the interconversions. ©2000 American Institute of Physics.
| History: | Received 22 March 2000; accepted 14 June 2000 |
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BibSonomy
KEYWORDS and PACS
hydrogen ions,
positive ions,
isomerism,
ab initio calculations,
molecular configurations,
perturbation theory,
coupled cluster calculations
- 31.15.Ar
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Ab initio calculations - 33.15.Bh
Molecular properties and interactions with photons Properties of molecules and molecular ions General molecular conformation and symmetry; stereochemistry - 31.15.Md
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory - 31.15.Dv
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Coupled cluster theory - YEAR: 2000
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PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
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