著者

永原 茂

出版者

物性研究・電子版 編集委員会

雑誌

物性論研究 (ISSN:18837808)

巻号頁・発行日

vol.1953, no.69, pp.205-216, 1953 (Released:2010-02-26)

参考文献数

4

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The formula for the one-electron three-center molecular integral may be written Kc;AB=∫xa(1) 1/rc1xb(1) dτ1≡ (xa|1/rc1|xb) Using the slater-type as the AO's and expressing in terms of the fixed elliptical coordinates (ξc, ηc and φc) of the center C and the coordinates (ξ, η, φ) of the electron, in the conventional manner by the Neumann expansion, we obtain as follows. Kc;AB=C∑Dτνw°njGντ (j : β) Rντ (n, α : ξc) Pντ (ηc) cosνφc sinνφc where Gντ (j : β) =∫1-1ηje-ρηPντ (η) (1-η2) ν/2dη Rντ (n, α : ξc) =∫∞1Qντ (ξ+) Pντ (ξ-) ξne-αξ (ξ2-1)ν/2dξ (defined as Mτ (ξc, n, α) by H.Eyring) R0τ (n, α : 1) =fτ (n, α) (values tabulated by Prof.Kotani) C=a constant