{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1390282679367012352.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1246/nikkashi.1984.1055"}},{"identifier":{"@type":"NDL_BIB_ID","@value":"2984300"}},{"identifier":{"@type":"URI","@value":"http://id.ndl.go.jp/bib/2984300"}},{"identifier":{"@type":"URI","@value":"https://ndlsearch.ndl.go.jp/books/R000000004-I2984300"}},{"identifier":{"@type":"URI","@value":"https://www.jstage.jst.go.jp/article/nikkashi1972/1984/6/1984_6_1055/_pdf"}},{"identifier":{"@type":"NAID","@value":"130004157850"}},{"identifier":{"@type":"NAID","@value":"40002843681"}}],"dc:title":[{"@language":"en","@value":"Ab initio Calculations for the Ionic Dissociations of (LiF)<sub>n</sub> Clusters"},{"@language":"ja","@value":"(LiF)<sub>n</sub>クラスターのイオン分解の理論的取り扱い"},{"@value":"(LiF)nクラスターのイオン分解の理論的取り扱い"},{"@language":"ja-Kana","@value":"LiF nクラスター ノ イオン ブンカイ ノ リロンテキ トリアツカイ"},{"@value":"（ＬｉＦ）ｎクラスタのイオン分解の理論的取扱い"}],"description":[{"type":"abstract","notation":[{"@language":"en","@value":"The interesting results were obtained by the mass spectroscopic experiments for LiF vapour. The observed main ions are Li<sub>n</sub>F<sub>n-1</sub><sup>+</sup> produced by the ionic dissociation of (LiF)<sub>n</sub>→ Li<sub>n</sub>F<sub>n-1</sub><sup>+</sup>+e. In view of the accumulation of the experimental information, the ab initio calculations are performed on Li<sub>n</sub>F<sub>m</sub> and Li<sub>n</sub>F<sub>m</sub><sup>+</sup>+ ions (m≤n≤4) by using the energy gradient method with the 3-21 G* base.<BR>The geometries, ionization energies and spin densities of these compounds are discussed relating with LiF ionic bond nature. For the LinF(m<n) series, their geometries are \"flexible\" and the ionization energy values are localized within small and narrow energy region.<BR>The calculated appearance potentials of various ions show that the Li<sub>n</sub>F<sub>n-1</sub><sup>+</sup> ions has the smallest values among their family compounds and the experimental results can be explained. For LiF, (LiF)<sub>2</sub> and their cations, we calculate the modes and frequencies of normal vibrations and (S+D)CI potentials. The dissociation mechanisms of LiF<sup>+</sup> and (LiF)<sup>2+</sup> ion are also discussed. The potential curve of LiF+ has the shallow minimum with the normal vibration frequency at 286 cm<sup>-1</sup>, and the vertical ionization region is near the continuum state: LiF+ Li+ + F. The minimized state of (LiF)<sup>2+</sup> ion is the transition state: (LiF)<sub>2</sub><sup>+</sup>→ Li<sub>2</sub>F<sup>+</sup>+F. The values of Franck-Condon factor of LiF→ LiF<sup>+</sup>, which is evaluated by the Morse function approximation, are presented."},{"@language":"ja","@value":"フッ化リチウム蒸気の質量分析実験では(LiF)<sub>n</sub>の電子衝撃によって主としてLi<sub>n</sub>F<sub>n-1</sub><sup>+</sup>イオンが生成するという興味ある結果が得られている。本報では,(LiF)<sub>n</sub>クラスター(n≦4)とその分解生成物Li<sub>n</sub>F<sub>m</sub>(m<n≦4)およびそのイオン(LiF)<sub>n</sub><sup>+</sup>,Li<sub>n</sub>F<sub>m</sub><sup>+</sup>を3-21G*基底でエネルギー勾配法により,それぞれの最適構造を求めた。さらに,各イオンの出現電圧の値を計算し,(LiF)<sub>n</sub>→Li<sub>n</sub>F<sub>n</sub>+F+eが小さい出現電圧の値をもつなど実験と良好な一致をみた。とくにLiF,Li<sub>2</sub>F<sub>2</sub>とそのイオンについては,基準振動の計算,CI計算をすすめ,Li<sub>2</sub>F<sub>2</sub>のイオン解離の解釈に興味ある結果を得た。すなわち,LiFの垂直イオン化状態はLi<sup>+</sup>+F解離への連続状態に近いこと,著者らの求めたLi<sub>2</sub>F<sub>2</sub><sup>+</sup>の構造は,Li<sub>2</sub>F<sub>2</sub><sup>+</sup>+Fへの解離の遷移状態にあることがわかった。"}],"abstractLicenseFlag":"disallow"}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1410851320453296257","@type":"Researcher","personIdentifier":[{"@type":"NRID","@value":"9000256043643"},{"@type":"NRID","@value":"9000364855630"}],"foaf:name":[{"@language":"en","@value":"KATO Hiroshi"},{"@language":"ja","@value":"加藤 博史"}],"jpcoar:affiliationName":[{"@language":"ja","@value":"名古屋大学教養部化学教室"},{"@language":"en","@value":"College of General Education, Nagoya Universit"}]},{"@id":"https://cir.nii.ac.jp/crid/1410006895526459395","@type":"Researcher","personIdentifier":[{"@type":"NRID","@value":"9000255704692"},{"@type":"NRID","@value":"9000008327492"}],"foaf:name":[{"@language":"en","@value":"NIWA Jun"},{"@language":"ja","@value":"丹羽 淳"}],"jpcoar:affiliationName":[{"@language":"ja","@value":"名古屋大学教養部化学教室"},{"@language":"en","@value":"College of General Education, Nagoya Universit"}]},{"@id":"https://cir.nii.ac.jp/crid/1420564276187924608","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"70093169"},{"@type":"NRID","@value":"1000070093169"},{"@type":"NRID","@value":"9000256043645"},{"@type":"NRID","@value":"9000255702747"},{"@type":"NRID","@value":"9000257716957"},{"@type":"NRID","@value":"9000256905010"},{"@type":"NRID","@value":"9000255702291"},{"@type":"NRID","@value":"9000256009597"},{"@type":"NRID","@value":"9000018231953"},{"@type":"NRID","@value":"9000018671734"},{"@type":"NRID","@value":"9000364773178"},{"@type":"NRID","@value":"9000401946028"},{"@type":"NRID","@value":"9000007271047"},{"@type":"NRID","@value":"9000256009697"},{"@type":"NRID","@value":"9000014200447"},{"@type":"NRID","@value":"9000243880693"},{"@type":"NRID","@value":"9000267776845"},{"@type":"NRID","@value":"9000000537079"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/read0180590"}],"foaf:name":[{"@language":"en","@value":"HIRAO Kimihiko"},{"@language":"ja","@value":"平尾 公彦"}],"jpcoar:affiliationName":[{"@language":"ja","@value":"名古屋大学教養部化学教室"},{"@language":"en","@value":"College of General Education, Nagoya Universit"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"03694577"},{"@type":"EISSN","@value":"21850925"},{"@type":"NDL_BIB_ID","@value":"000000018251"},{"@type":"ISSN","@value":"03694577"},{"@type":"LISSN","@value":"03694577"},{"@type":"NCID","@value":"AN00186595"}],"prism:publicationName":[{"@language":"en","@value":"NIPPON KAGAKU KAISHI"},{"@language":"ja","@value":"日本化学会誌（化学と工業化学）"},{"@language":"en","@value":"Nippon Kagaku Kaishi"},{"@language":"ja","@value":"日化"},{"@language":"en","@value":"NIPPON KAGAKU KAISHI"},{"@language":"ja","@value":"日本化学会誌"}],"dc:publisher":[{"@language":"en","@value":"The Chemical Society of Japan"},{"@language":"ja","@value":"公益社団法人 日本化学会"}],"prism:publicationDate":"1984-06-10","prism:volume":"1984","prism:number":"6","prism:startingPage":"1055","prism:endingPage":"1061"},"reviewed":"false","url":[{"@id":"http://id.ndl.go.jp/bib/2984300"},{"@id":"https://ndlsearch.ndl.go.jp/books/R000000004-I2984300"},{"@id":"https://www.jstage.jst.go.jp/article/nikkashi1972/1984/6/1984_6_1055/_pdf"}],"availableAt":"1984-06-10","dataSourceIdentifier":[{"@type":"JALC","@value":"oai:japanlinkcenter.org:0020085136"},{"@type":"NDL_SEARCH","@value":"oai:ndlsearch.ndl.go.jp:R000000004-I2984300"},{"@type":"CROSSREF","@value":"10.1246/nikkashi.1984.1055"},{"@type":"CIA","@value":"130004157850"},{"@type":"CIA","@value":"40002843681"}]}