dorsal/arxiv
View SchemaEquilibrium molecular energies used to obtain molecular dissociation energies and heats of formation within the bond-order correlation approach
| Authors | A. Grassi, G. M. Lombardo, G. Forte, G. G. N. Angilella, R. Pucci, N. H. March |
|---|---|
| Categories | |
| ArXiv ID | physics/0510091 |
| URL | https://arxiv.org/abs/physics/0510091 |
| DOI | 10.1080/00268970500404273 |
| Journal | Mol. Phys. 104 (2006) 453 |
Abstract
Ab initio calculations including electron correlation are still extremely costly except for the smallest atoms and molecules. Therefore, our purpose in the present study is to employ a bond-order correlation approach to obtain, via equilibrium molecular energies, molecular dissociation energies and heats of formation for some 20 molecules containing C, H, and O atoms, with a maximum number of electrons around 40. Finally, basis set choice is shown to be important in the proposed procedure to include electron correlation effects in determining thermodynamic properties. With the optimum choice of basis set, the average percentage error for some 20 molecules is approximately 20% for heats of formation. For molecular dissociation energies the average error is much smaller: ~0.4.
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"abstract": "Ab initio calculations including electron correlation are still extremely\ncostly except for the smallest atoms and molecules. Therefore, our purpose in\nthe present study is to employ a bond-order correlation approach to obtain, via\nequilibrium molecular energies, molecular dissociation energies and heats of\nformation for some 20 molecules containing C, H, and O atoms, with a maximum\nnumber of electrons around 40. Finally, basis set choice is shown to be\nimportant in the proposed procedure to include electron correlation effects in\ndetermining thermodynamic properties. With the optimum choice of basis set, the\naverage percentage error for some 20 molecules is approximately 20% for heats\nof formation. For molecular dissociation energies the average error is much\nsmaller: ~0.4.",
"arxiv_id": "physics/0510091",
"authors": [
"A. Grassi",
"G. M. Lombardo",
"G. Forte",
"G. G. N. Angilella",
"R. Pucci",
"N. H. March"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1080/00268970500404273",
"journal_ref": "Mol. Phys. 104 (2006) 453",
"title": "Equilibrium molecular energies used to obtain molecular dissociation energies and heats of formation within the bond-order correlation approach",
"url": "https://arxiv.org/abs/physics/0510091"
},
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