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題名 | The MT Xα(R) Method: Application to the CO2 Molecule=MTX α(R) 法: 應用於二氣化碳分子 |
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作者姓名(中文) | 曾天俊; 林士堯; | 書刊名 | 中原學報 |
卷期 | 18 1989.12[民78.12] |
頁次 | 頁4-8 |
分類號 | 333.22 |
關鍵詞 | 二氣化碳; 分子; |
語文 | 英文(English) |
中文摘要 | 將多重散射MTXα法中之α表為核距的函數,並將此法應用於線性的二氧化碳分子,核距Rc-o從2.0a.u.變至9.0a. u.的分子能量一一予以計算,其結果將與以傳統的Xα法及Hartree-Fock法所算得者作比較。 |
英文摘要 | The Muffin-Tin multiple scattering Xα method with α expressed as a function of the internuclear separation is applied to the linear CO2 molecule. Energy results are calculated for Rc-o changing from 2.0 a. u. to 9.0 a. u. Results are compared with those obtained by the conventional Xα and the Hartree-Fock calculations. |
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