Static hyperpolarizabilities and polarizabilities of linear polyynes
The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated, by finite-field methods, for the ground states of butadiyne, hexatriyne, and octatetrayne. The effects of varying one-particle basis sets and molecular geometry, and the effects of including electron correl...
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| Veröffentlicht in: | The Journal of chemical physics 1991-12, Vol.95 (12), p.9060-9064 |
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| container_end_page | 9064 |
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| container_title | The Journal of chemical physics |
| container_volume | 95 |
| creator | MAROULIS, G THAKKAR, A. J |
| description | The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated, by finite-field methods, for the ground states of butadiyne, hexatriyne, and octatetrayne. The effects of varying one-particle basis sets and molecular geometry, and the effects of including electron correlation at the fourth-order many-body perturbation theory level, are examined for butadiyne. The hyperpolarizabilities are more sensitive to geometry changes than to electron correlation. Coupled self-consistent-field calculations on hexatriyne and octatetrayne indicate that the longitudinal components αzz and γzzzz, grow as n1.5 and n3.0, respectively, and that the mean values ᾱ and γ̄ grow as n1.2 and n2, respectively, as the chain length increases in the C2nH2 series. |
| doi_str_mv | 10.1063/1.461185 |
| format | Article |
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Coupled self-consistent-field calculations on hexatriyne and octatetrayne indicate that the longitudinal components αzz and γzzzz, grow as n1.5 and n3.0, respectively, and that the mean values ᾱ and γ̄ grow as n1.2 and n2, respectively, as the chain length increases in the C2nH2 series.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.461185</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Woodbury, NY: American Institute of Physics</publisher><subject>Atomic and molecular physics ; Electron correlation calculations for atoms and molecules ; Electronic structure of atoms, molecules and their ions: theory ; Exact sciences and technology ; Physics</subject><ispartof>The Journal of chemical physics, 1991-12, Vol.95 (12), p.9060-9064</ispartof><rights>1992 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c256t-e225e64b64f70285c3a4ded2a30c149cfb710c4e089bc1f171a747ce024166663</citedby><cites>FETCH-LOGICAL-c256t-e225e64b64f70285c3a4ded2a30c149cfb710c4e089bc1f171a747ce024166663</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27922,27923</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=5057259$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>MAROULIS, G</creatorcontrib><creatorcontrib>THAKKAR, A. J</creatorcontrib><title>Static hyperpolarizabilities and polarizabilities of linear polyynes</title><title>The Journal of chemical physics</title><description>The dipole polarizability(α) and second dipole hyperpolarizability(γ) tensors are calculated, by finite-field methods, for the ground states of butadiyne, hexatriyne, and octatetrayne. The effects of varying one-particle basis sets and molecular geometry, and the effects of including electron correlation at the fourth-order many-body perturbation theory level, are examined for butadiyne. The hyperpolarizabilities are more sensitive to geometry changes than to electron correlation. Coupled self-consistent-field calculations on hexatriyne and octatetrayne indicate that the longitudinal components αzz and γzzzz, grow as n1.5 and n3.0, respectively, and that the mean values ᾱ and γ̄ grow as n1.2 and n2, respectively, as the chain length increases in the C2nH2 series.</description><subject>Atomic and molecular physics</subject><subject>Electron correlation calculations for atoms and molecules</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>1991</creationdate><recordtype>article</recordtype><recordid>eNplj01LxDAQhoMoWFfBn9CDBy9ZZ9J8tEdZP2HBg3ou0zTBSG1L0kv99XapeHEuL8z7MMzD2CXCFkEXN7iVGrFURyxDKCtudAXHLAMQyCsN-pSdpfQJAGiEzNjd60RTsPnHPLo4Dh3F8E1N6MIUXMqpb_N_y8HnXegdxUM1z71L5-zEU5fcxW9u2PvD_dvuie9fHp93t3tuhdITd0Iop2WjpTcgSmULkq1rBRVgUVbWNwbBSre83Vj0aJCMNNaBkKiXKTbser1r45BSdL4eY_iiONcI9cG-xnq1X9CrFR0pWep8pN6G9McrUEaoqvgBXltZUQ</recordid><startdate>19911215</startdate><enddate>19911215</enddate><creator>MAROULIS, G</creator><creator>THAKKAR, A. J</creator><general>American Institute of Physics</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19911215</creationdate><title>Static hyperpolarizabilities and polarizabilities of linear polyynes</title><author>MAROULIS, G ; THAKKAR, A. J</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c256t-e225e64b64f70285c3a4ded2a30c149cfb710c4e089bc1f171a747ce024166663</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1991</creationdate><topic>Atomic and molecular physics</topic><topic>Electron correlation calculations for atoms and molecules</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>MAROULIS, G</creatorcontrib><creatorcontrib>THAKKAR, A. 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| source | AIP Digital Archive |
| subjects | Atomic and molecular physics Electron correlation calculations for atoms and molecules Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| title | Static hyperpolarizabilities and polarizabilities of linear polyynes |
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