應用穩定法研究氟甲烷與六氟乙烷暫陰離子態

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题名:	應用穩定法研究氟甲烷與六氟乙烷暫陰離子態
其它题名:	Application of the Stabilization Method to Temporary Anion States of Fluoromethanes and Perfluoroethane
作者:	黃家豪 Huang, ChiaHau
贡献者:	鄭秀瑤東海大學化學系
关键词:	氟甲烷;六氟乙烷;密度泛函理論;遠程修正密度泛函;穩定法;暫陰離子態;穩定庫氏理論 fluoromethanes;perfluoroethane;long-range corrected density function;temporary anion state;stabilized Koopmans’theorem
日期:	2012
上传时间:	2013-01-02T03:33:32Z (UTC)
摘要:	本文使用遠程修正密度泛函理論於穩定庫氏理論，研究氟甲烷與六氟乙烷的暫陰離子態。穩定程序乃藉由改變適當擴散函數的指數參數來達成，透過本徵值與尺度參數之間的關係確定暫陰離子態的能量。結果指出，使用某些遠程修正泛函，對氟甲烷與六氟乙烷的暫陰子態計算，可得與實驗值相當一致的能量值。 The stabilized Koopmanns’ theorem (S-KT) is used to calculate the energies oftemporary anion states of fluoromethanes and perfluoroethane in long range corrected density functional theory (LRC-DFT). In this approach, stabilization is accomplished by varying the exponents of appropriate diffuse function. The energies of temporary anion states are then identified by investigating the relationship between the resultant eigenvalues and scale parameter. Results indicate that the calculations of S-KT using certain LRC-DFT methods are able to yield energies of temporary anion states in good agreement with the experimental values.
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