Accurate Gaussian Basis Sets for the Ground State of the CS Molecule
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| Format: | Artículo científico |
| Sprache: | en |
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Sociedade Brasileira de Física
2005
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| _version_ | 1876466335720931328 |
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| author | M. T. Barreto |
| author_facet | M. T. Barreto |
| contents | Accurate Gaussian Basis Sets for the Ground State of the CS Molecule M. T. Barreto E. P. Muniz F. E. Jorge R. Centoducatte Física, Astronomía y Matemáticas Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of theCS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At theHF level, total and orbital energies and electric dipole moment and, at the second-order Mfller-Plesset (MP2)level, correlation and dissociation energies and electric dipole moment were calculated and compared with theresults obtained with other Gaussian basis sets reported in the literature. Considering our largest basis set, theHF energy is in error by 56.2 µhartree and the second order correlation energy corresponds to » 80% of anestimate of the limiting value. At the MP2 level, the dipole moment and the dissociation energy computed withour largest basis set are in good agreement with the corresponding experimental values. The CS molecule isconsidered a prototype for systems containing atoms from different rows of the periodic table. 2005 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46435610 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4A Vol.35 |
| format | Artículo científico |
| id | redalyc_46435610 |
| institution | Redalyc |
| language | en |
| publishDate | 2005 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Accurate Gaussian Basis Sets for the Ground State of the CS Molecule M. T. Barreto Física, Astronomía y Matemáticas Accurate Gaussian Basis Sets for the Ground State of the CS Molecule M. T. Barreto E. P. Muniz F. E. Jorge R. Centoducatte Física, Astronomía y Matemáticas Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of theCS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At theHF level, total and orbital energies and electric dipole moment and, at the second-order Mfller-Plesset (MP2)level, correlation and dissociation energies and electric dipole moment were calculated and compared with theresults obtained with other Gaussian basis sets reported in the literature. Considering our largest basis set, theHF energy is in error by 56.2 µhartree and the second order correlation energy corresponds to » 80% of anestimate of the limiting value. At the MP2 level, the dipole moment and the dissociation energy computed withour largest basis set are in good agreement with the corresponding experimental values. The CS molecule isconsidered a prototype for systems containing atoms from different rows of the periodic table. 2005 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46435610 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.4A Vol.35 |
| title | Accurate Gaussian Basis Sets for the Ground State of the CS Molecule |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46435610 |