Natural population analysis
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alternative to conventional Mulliken population analysis, and seems to exhibit improved nume...
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| Veröffentlicht in: | The Journal of chemical physics 1985-07, Vol.83 (2), p.735-746 |
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| container_end_page | 746 |
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| container_issue | 2 |
| container_start_page | 735 |
| container_title | The Journal of chemical physics |
| container_volume | 83 |
| creator | REED, A. E WEINSTOCK, R. B WEINHOLD, F |
| description | A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alternative to conventional Mulliken population analysis, and seems to exhibit improved numerical stability and to better describe the electron distribution in compounds of high ionic character, such as those containing metal atoms. We calculated ab initio SCF-MO wave functions for compounds of type CH3X and LiX (X=F, OH, NH2, CH3, BH2, BeH, Li, H) in a variety of basis sets to illustrate the generality of the method, and to compare the natural populations with results of Mulliken analysis, density integration, and empirical measures of ionic character. Natural populations are found to give a satisfactory description of these molecules, providing a unified treatment of covalent and extreme ionic limits at modest computational cost. |
| doi_str_mv | 10.1063/1.449486 |
| format | Article |
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Natural populations are found to give a satisfactory description of these molecules, providing a unified treatment of covalent and extreme ionic limits at modest computational cost.</description><subject>Ab initio calculations</subject><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1985</creationdate><recordtype>article</recordtype><recordid>eNo9j01LxDAURYMoWEfBvZtZiLjp-JK8pM1SBr9g0I2uw2vaQCXT1qRdzL-30sHNvZvDuVzGrjlsOGj5wDeIBkt9wjIOpckLbeCUZQCC50aDPmcXKX0DAC8EZuzmncYpUlgP_TAFGtu-W1NH4ZDadMnOPIXUXB17xb6enz63r_nu4-Vt-7jLnVRynBN5JdATeamwapRDV6EoaoKq9qZwSiKpmnQpDeraCJJEopz3JdauILlid4t3iP3P1KTR7tvkmhCoa_opWYHaKC71DN4voIt9SrHxdojtnuLBcrB_7y23y_sZvT06KTkKPlLn2vTPlxpKgVL-Ap4kV3s</recordid><startdate>19850715</startdate><enddate>19850715</enddate><creator>REED, A. 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B ; WEINHOLD, F</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c353t-c341b24faaf354be5c4cb427da0bdf97c534a5da683946d92a3aa2817234dc7a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1985</creationdate><topic>Ab initio calculations</topic><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>REED, A. E</creatorcontrib><creatorcontrib>WEINSTOCK, R. B</creatorcontrib><creatorcontrib>WEINHOLD, F</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>REED, A. E</au><au>WEINSTOCK, R. B</au><au>WEINHOLD, F</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Natural population analysis</atitle><jtitle>The Journal of chemical physics</jtitle><date>1985-07-15</date><risdate>1985</risdate><volume>83</volume><issue>2</issue><spage>735</spage><epage>746</epage><pages>735-746</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets. The natural analysis is an alternative to conventional Mulliken population analysis, and seems to exhibit improved numerical stability and to better describe the electron distribution in compounds of high ionic character, such as those containing metal atoms. We calculated ab initio SCF-MO wave functions for compounds of type CH3X and LiX (X=F, OH, NH2, CH3, BH2, BeH, Li, H) in a variety of basis sets to illustrate the generality of the method, and to compare the natural populations with results of Mulliken analysis, density integration, and empirical measures of ionic character. Natural populations are found to give a satisfactory description of these molecules, providing a unified treatment of covalent and extreme ionic limits at modest computational cost.</abstract><cop>Woodbury, NY</cop><pub>American Institute of Physics</pub><doi>10.1063/1.449486</doi><tpages>12</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 1985-07, Vol.83 (2), p.735-746 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_24695136 |
| source | AIP Digital Archive |
| subjects | Ab initio calculations Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Natural population analysis |
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