Effective atomic orbitals for fuzzy atoms
The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have consi...
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| Veröffentlicht in: | The Journal of chemical physics 2011-03 |
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| container_title | The Journal of chemical physics |
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| creator | Mayer, István Salvador Sedano, Pedro |
| description | The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance |
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That is considered to be of high conceptual importance</description><subject>Atoms</subject><subject>Funcions d'ona</subject><subject>Molecular orbitals</subject><subject>Orbitals moleculars</subject><subject>Quantum chemistry</subject><subject>Química quàntica</subject><subject>Wave functions</subject><subject>Àtoms</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><sourceid>XX2</sourceid><recordid>eNpjYuA0NLCw1DU3szRgYeA0MDAy1LU0MzDjYOAqLs4yMDAwNDcy4WTQdE1LS00uySxLVUgsyc_NTFbIL0rKLEnMKVZIyy9SSCutqqoEyxTzMLCmAYVTeaE0N4Ohm2uIs4ducnFpcnxRanJqUXJiSXx-YiaCA8JGBuZG8YaGZqYWJsbk6AEALaI8iQ</recordid><startdate>20110323</startdate><enddate>20110323</enddate><creator>Mayer, István</creator><creator>Salvador Sedano, Pedro</creator><general>American Institute of Physics</general><scope>XX2</scope></search><sort><creationdate>20110323</creationdate><title>Effective atomic orbitals for fuzzy atoms</title><author>Mayer, István ; Salvador Sedano, Pedro</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-csuc_recercat_oai_recercat_cat_2072_1165843</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Atoms</topic><topic>Funcions d'ona</topic><topic>Molecular orbitals</topic><topic>Orbitals moleculars</topic><topic>Quantum chemistry</topic><topic>Química quàntica</topic><topic>Wave functions</topic><topic>Àtoms</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Mayer, István</creatorcontrib><creatorcontrib>Salvador Sedano, Pedro</creatorcontrib><collection>Recercat</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Mayer, István</au><au>Salvador Sedano, Pedro</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effective atomic orbitals for fuzzy atoms</atitle><jtitle>The Journal of chemical physics</jtitle><date>2011-03-23</date><risdate>2011</risdate><issn>0021-9606</issn><eissn>1089-7690</eissn><abstract>The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. 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| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2011-03 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_csuc_recercat_oai_recercat_cat_2072_116584 |
| source | Recercat; AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | Atoms Funcions d'ona Molecular orbitals Orbitals moleculars Quantum chemistry Química quàntica Wave functions Àtoms |
| title | Effective atomic orbitals for fuzzy atoms |
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