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a The conventional method using continuous energy levels for tunneling.

HHeF  H + He + F. a The conventional method using continuous energy levels for tunneling. b use harmonic approximation. 以 CCSD(T)/aug-cc-pVTZ 方法計算所得反應物的振動零點能為 6.94 kcal/mol 。. LL: UCCSD/aug-cc-pVDZ IL: UCCSD(T)/aug-ccpVDZ HL: UCCSD(T)/aug-cc-pVTZ. 能量的比較. HHeF  H + He + F. 能量的比較.

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a The conventional method using continuous energy levels for tunneling.

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  1. HHeF  H + He + F aThe conventional method using continuous energy levels for tunneling. buse harmonic approximation.

  2. 以CCSD(T)/aug-cc-pVTZ方法計算所得反應物的振動零點能為6.94 kcal/mol 。

  3. LL: UCCSD/aug-cc-pVDZ IL: UCCSD(T)/aug-ccpVDZ HL: UCCSD(T)/aug-cc-pVTZ

  4. 能量的比較 HHeF  H + He + F

  5. 能量的比較

  6. 以CCSD(T)/aug-cc-pVQZ方法計算所得的線性及彎曲 解離的能量障礙若加上零點能的校正,線性解離比彎曲 解離的高0.53 kcal/mol 。

  7. 結構的比較 reactant linear TS

  8. 結構的比較 bend TS

  9. 頻率的比較 linear TS reactant bend TS

  10. UCCSD(T)/aug-cc-pVDZ ≠(TS) ( Å ) reactant

  11. UCCSD/aug-cc-pVDZ Vmep (kcal/mol) H-He ( Å )

  12. UCCSD/aug-cc-pVDZ Vmep (kcal/mol) H-F ( Å )

  13. LL: UCCSD/aug-cc-pVDZ IL: UCCSD(T)/aug-ccpVDZ HL: UCCSD(T)/aug-cc-pVTZ

  14. Representative Tunneling Energy (kcal/mol)

  15. harmonic harmwkb

  16. UCCSD/aug-cc-pVDZ

  17. 進 度 報 告 日期: 2004/09/15 • 嘗試以不同方法計算HHeF線性解離的反應路徑。 (1)以傳統的scan方式計算(改變H-He及He-F的鍵長) 。 (2)以UCCSD/aug-cc-pVDZ的方法來計算。 (3)以UQCISD(T)/aug-cc-pVDZ的方法來計算。

  18. T1 diagnostic • 對HHeF及HArF分子的線性解離而言,需要以multiconfiguration的方法做計算,結果才會比較可靠。

  19. 以UQCISD/aug-cc-pVDZ為低階理論方法 • 發現有波函數 不穩定的問題。

  20. < s2 >

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