Ab initio models for Be81 and Be87 metal clusters
Ross, R. B. ; Ermler, W. C. ; Luañta, V. ; Pitzer, R. M. ; Kern, C. W.
New York, NY : Wiley-Blackwell
Published 1990
New York, NY : Wiley-Blackwell
Published 1990
| ISSN: |
0020-7608
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|---|---|
| Keywords: |
Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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| Source: |
Wiley InterScience Backfile Collection 1832-2000
|
| Topics: |
Chemistry and Pharmacology
|
| Notes: |
Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry.
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| Additional Material: |
4 Ill.
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| Type of Medium: |
Electronic Resource
|
| URL: |
| _version_ | 1798297955834265600 |
|---|---|
| addmaterial | 4 Ill. |
| autor | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. |
| autorsonst | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. |
| book_url | http://dx.doi.org/10.1002/qua.560382423 |
| datenlieferant | nat_lic_papers |
| hauptsatz | hsatz_simple |
| identnr | NLM162722664 |
| issn | 0020-7608 |
| journal_name | International Journal of Quantum Chemistry |
| materialart | 1 |
| notes | Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry. |
| package_name | Wiley-Blackwell |
| publikationsjahr_anzeige | 1990 |
| publikationsjahr_facette | 1990 |
| publikationsjahr_intervall | 8009:1990-1994 |
| publikationsjahr_sort | 1990 |
| publikationsort | New York, NY |
| publisher | Wiley-Blackwell |
| reference | 38 (1990), S. 225-240 |
| schlagwort | Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics |
| search_space | articles |
| shingle_author_1 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. |
| shingle_author_2 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. |
| shingle_author_3 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. |
| shingle_author_4 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. |
| shingle_catch_all_1 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. Ab initio models for Be81 and Be87 metal clusters Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry. 0020-7608 00207608 Wiley-Blackwell |
| shingle_catch_all_2 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. Ab initio models for Be81 and Be87 metal clusters Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry. 0020-7608 00207608 Wiley-Blackwell |
| shingle_catch_all_3 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. Ab initio models for Be81 and Be87 metal clusters Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry. 0020-7608 00207608 Wiley-Blackwell |
| shingle_catch_all_4 | Ross, R. B. Ermler, W. C. Luañta, V. Pitzer, R. M. Kern, C. W. Ab initio models for Be81 and Be87 metal clusters Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Computational Chemistry and Molecular Modeling Atomic, Molecular and Optical Physics Ab initio self-consistent field calculations are reported for electronic states of beryllium clusters comprised of 81 and 87 atoms. The clusters correspond to the tenth and eleventh coordination shells of a central Be with internuclear separations derived from the lattice constants of the bulk metal. Ab initio effective core potentials have been employed to replace the 1s electrons, therey reducing the complexity of the calculations. In addition, the use of the full D3h point group symmetry of the clusters results in a substantial reduction of the number of two-electron integrals that must be computed and processed. Binding energies, orbital energies, electric field gradient, nuclear-electrostatic potential, diamagnetic shielding constant, second moments, and Mulliken populations are calculated for selected electronic states. Systematic trends toward bulk behavior with increasing cluster size, as found in earlier cluster studies, continue to appear for the electric field gradient and quadrupole moment of Be81. Anomalous behavior, however, is observed in Be87. This is attributed to distortional effects due to the addition of atoms in planes above and below the Be81 cluster along the principal axis of symmetry. 0020-7608 00207608 Wiley-Blackwell |
| shingle_title_1 | Ab initio models for Be81 and Be87 metal clusters |
| shingle_title_2 | Ab initio models for Be81 and Be87 metal clusters |
| shingle_title_3 | Ab initio models for Be81 and Be87 metal clusters |
| shingle_title_4 | Ab initio models for Be81 and Be87 metal clusters |
| sigel_instance_filter | dkfz geomar wilbert ipn albert |
| source_archive | Wiley InterScience Backfile Collection 1832-2000 |
| timestamp | 2024-05-06T10:16:13.344Z |
| titel | Ab initio models for Be81 and Be87 metal clusters |
| titel_suche | Ab initio models for Be81 and Be87 metal clusters |
| topic | V |
| uid | nat_lic_papers_NLM162722664 |