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Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions
A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular orbitals are represented in the form of a linear combination of the 1s, 2s, 2p x , 2p y , and 2p z atomic orbitals of the C atom and th...
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| Published in: | Russian physics journal 2019-02, Vol.61 (10), p.1848-1854 |
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| Main Authors: | , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c386t-63e7c52ce125eb9b7fe35877d7c4cadfb80364f64ecefdc76848c98f933a82c23 |
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| cites | cdi_FETCH-LOGICAL-c386t-63e7c52ce125eb9b7fe35877d7c4cadfb80364f64ecefdc76848c98f933a82c23 |
| container_end_page | 1854 |
| container_issue | 10 |
| container_start_page | 1848 |
| container_title | Russian physics journal |
| container_volume | 61 |
| creator | Ahmadov, A. I. Pashaev, F. G. Bairamova, D. B. Gasanov, A. G. |
| description | A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular orbitals are represented in the form of a linear combination of the 1s, 2s, 2p
x
, 2p
y
, and 2p
z
atomic orbitals of the C atom and the 1s orbital of the H atom. As a result of solving the Hartree–Fock–Roothaan equation, numerical values of the coefficients in this linear combination have been found. |
| doi_str_mv | 10.1007/s11182-019-01608-z |
| format | article |
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x
, 2p
y
, and 2p
z
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x
, 2p
y
, and 2p
z
atomic orbitals of the C atom and the 1s orbital of the H atom. As a result of solving the Hartree–Fock–Roothaan equation, numerical values of the coefficients in this linear combination have been found.</description><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>ATOMS</subject><subject>CARBON</subject><subject>Condensed Matter Physics</subject><subject>ELECTRON-ELECTRON INTERACTIONS</subject><subject>Electrons</subject><subject>FUNCTIONS</subject><subject>Hadrons</subject><subject>HARTREE-FOCK METHOD</subject><subject>Heavy Ions</subject><subject>HYDROGEN</subject><subject>INTERACTIONS</subject><subject>Lasers</subject><subject>Mathematical and Computational Physics</subject><subject>METHYL RADICALS</subject><subject>Molecular orbitals</subject><subject>MOLECULES</subject><subject>Nuclear Physics</subject><subject>Optical Devices</subject><subject>Optics</subject><subject>P STATES</subject><subject>Photonics</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>S STATES</subject><subject>Theoretical</subject><issn>1064-8887</issn><issn>1573-9228</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp9kV9PHCEUxSemJm7VL-DTJH0ey78B5tFu1G6i6UP1mbDsZcWMsAXmYf303t1p41shBC78zs0hp2muKLmmhKjvhVKqWUfogEsS3b2fNAvaK94NjOkveCZSdFprddZ8LeWVEJRJtWj80o5uGm0NKbbJt_UF2tsIebv_V61ihQwjuJoROVbWHfEQ28eED9MI5VDY9octoRyEv7Ej5PZuike0XDSn3o4FLv_u583z3e3T8mf38Ot-tbx56BzXsnaSg3I9c0BZD-thrTzwXiu1UU44u_FrTbgUXgpw4DdOSS20G7QfOLeaOcbPm29z31RqMMWFCu7FpRjRvmFsEJwz8kntcvozQanmNU05ojHDqBaSSRxIXc_U1o5gQvSp4s9xbuAtYE_wAe9v-kEINjDeo4DNApdTKRm82eXwZvPeUGIOMZk5JoMxmWNM5h1FfBYVhOMW8qeX_6g-AEA4la8</recordid><startdate>20190215</startdate><enddate>20190215</enddate><creator>Ahmadov, A. I.</creator><creator>Pashaev, F. G.</creator><creator>Bairamova, D. B.</creator><creator>Gasanov, A. G.</creator><general>Springer US</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>20190215</creationdate><title>Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions</title><author>Ahmadov, A. I. ; Pashaev, F. G. ; Bairamova, D. B. ; Gasanov, A. G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c386t-63e7c52ce125eb9b7fe35877d7c4cadfb80364f64ecefdc76848c98f933a82c23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>ATOMS</topic><topic>CARBON</topic><topic>Condensed Matter Physics</topic><topic>ELECTRON-ELECTRON INTERACTIONS</topic><topic>Electrons</topic><topic>FUNCTIONS</topic><topic>Hadrons</topic><topic>HARTREE-FOCK METHOD</topic><topic>Heavy Ions</topic><topic>HYDROGEN</topic><topic>INTERACTIONS</topic><topic>Lasers</topic><topic>Mathematical and Computational Physics</topic><topic>METHYL RADICALS</topic><topic>Molecular orbitals</topic><topic>MOLECULES</topic><topic>Nuclear Physics</topic><topic>Optical Devices</topic><topic>Optics</topic><topic>P STATES</topic><topic>Photonics</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>S STATES</topic><topic>Theoretical</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ahmadov, A. I.</creatorcontrib><creatorcontrib>Pashaev, F. G.</creatorcontrib><creatorcontrib>Bairamova, D. B.</creatorcontrib><creatorcontrib>Gasanov, A. G.</creatorcontrib><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Russian physics journal</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ahmadov, A. I.</au><au>Pashaev, F. G.</au><au>Bairamova, D. B.</au><au>Gasanov, A. G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions</atitle><jtitle>Russian physics journal</jtitle><stitle>Russ Phys J</stitle><date>2019-02-15</date><risdate>2019</risdate><volume>61</volume><issue>10</issue><spage>1848</spage><epage>1854</epage><pages>1848-1854</pages><issn>1064-8887</issn><eissn>1573-9228</eissn><abstract>A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular orbitals are represented in the form of a linear combination of the 1s, 2s, 2p
x
, 2p
y
, and 2p
z
atomic orbitals of the C atom and the 1s orbital of the H atom. As a result of solving the Hartree–Fock–Roothaan equation, numerical values of the coefficients in this linear combination have been found.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s11182-019-01608-z</doi><tpages>7</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1064-8887 |
| ispartof | Russian physics journal, 2019-02, Vol.61 (10), p.1848-1854 |
| issn | 1064-8887 1573-9228 |
| language | eng |
| recordid | cdi_osti_scitechconnect_22943320 |
| source | Springer Link |
| subjects | ATOMIC AND MOLECULAR PHYSICS ATOMS CARBON Condensed Matter Physics ELECTRON-ELECTRON INTERACTIONS Electrons FUNCTIONS Hadrons HARTREE-FOCK METHOD Heavy Ions HYDROGEN INTERACTIONS Lasers Mathematical and Computational Physics METHYL RADICALS Molecular orbitals MOLECULES Nuclear Physics Optical Devices Optics P STATES Photonics Physics Physics and Astronomy S STATES Theoretical |
| title | Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions |
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