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進度報告

進度報告. 2005/10/11. 鍵長 ;angstrom. 鍵長 ;angstrom. HHeCN 和 HHeNC 的相對能量比較. 單位： kcal/mol. HArNC 和 HArCN 的相對能量比較. 單位： kcal/mol. HKrNC 和 HKrCN 的相對能量比較. 單位： kcal/mol. HNgCN ( Ng=He, Ar, Kr) 之線性 TS 結構比較. MP2/aug-cc-pVTZ 方法下所求得的結構：鍵長單位為 Å. 1.184. 1.756. 1.281. 2.336. 1.185. 2.254.

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進度報告

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  1. 進度報告 2005/10/11

  2. 鍵長;angstrom

  3. 鍵長;angstrom

  4. HHeCN和HHeNC的相對能量比較 單位：kcal/mol

  5. HArNC和HArCN的相對能量比較 單位：kcal/mol

  6. HKrNC和HKrCN的相對能量比較 單位：kcal/mol

  7. HNgCN ( Ng=He, Ar, Kr)之線性TS結構比較 MP2/aug-cc-pVTZ方法下所求得的結構：鍵長單位為Å 1.184 1.756 1.281 2.336 1.185 2.254 ※註：HNgCN分子虛頻率分別是 當Ng=He時是-685.605 當Ng=Ar時是-694.866 當Ng=Kr時是-728.455 2.715 1.186 2.515

  8. HNgNC ( Ng=He, Ar, Kr )之線性TS結構比較 MP2/aug-cc-pVTZ方法下所求得的結構：鍵長單位為Å 2.287 2.178 1.202 1.727 1.260 1.204 ※註：HNgNC分子虛頻率分別是 當Ng=He時是-1258.43 當Ng=Ar時是-992.245 當Ng=Kr時是-894.629 1.204 2.461 2.615

  9. TS3 MP2/aug-cc-pVTZ 1.882 1.192 0.743 NCHeH的TS結構 TS2 TS1 1.894 1.190 1.190 1.786 0.745 0.775 2.412 2.819 2.132

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