吳奕霆-第八週作業

20221108 計算化學第八次作業

611260037 吳奕霆

•Plot potential energy curve of H2 + H → H + H2 reaction.

123

 

3

•Calculate the structures and atomization energies (AE) of AHn (A = H~Ne) with following method then compare with the experimental values.

optimization

MP2/6-31+G(d,p)

MP2/aug-cc-pVTZ

B3LYP/6-31+G(d,p)

B3LYP/aug-cc-pVTZ

single point energy

CCSD(T)/aug-cc-pVTZ

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AE實驗值參考 : 

https://lab409chem.ccu.edu.tw/var/file/80/1080/img/866/Thetotalatomizationenergiesforhydrides.pdf

MP2/6-31+G(d,p)

  

分子

AE (kcal/mol)

Experimental Value (kcal/mol)

H2

101.1500549

109.5

LiH

45.18672961

57.95

BeH2

140.9575932

143.14

BH3

269.4668245

281.08

CH4

446.3539669

420.34

NH3

353.8332494

298.02

H2O

288.7769676

232.75

HF

137.2693293

141.25

MAE=22.09295655

1

X軸上，1代表H2，2代表LiH，3代表BeH2，4代表BH3，5代表CH4，6代表NH3，7代表H2O，8代表HF。

MP2/aug-cc-pVTZ

  

分子

AE (kcal/mol)

Experimental Value (kcal/mol)

H2

103.7763996

109.5

LiH

51.76040774

57.95

BeH2

145.9809871

143.14

BH3

275.4564971

281.08

CH4

455.3331787

420.34

NH3

365.430087

298.02

H2O

298.2956695

232.75

HF

143.6745293

141.25

MAE=23.84389339

1

X軸上，1代表H2，2代表LiH，3代表BeH2，4代表BH3，5代表CH4，6代表NH3，7代表H2O，8代表HF。

B3LYP/6-31+G(d,p)

  

分子

AE (kcal/mol)

Experimental Value (kcal/mol)

H2

111.6910847

109.5

LiH

57.17142928

57.95

BeH2

155.7278773

143.14

BH3

286.6676426

281.08

CH4

464.3630092

420.34

NH3

364.2843793

298.02

H2O

293.1317393

232.75

HF

138.3650514

141.25

MAE=24.33740646

9

X軸上，1代表H2，2代表LiH，3代表BeH2，4代表BH3，5代表CH4，6代表NH3，7代表H2O，8代表HF。

B3LYP/aug-cc-pVTZ

  

分子

AE (kcal/mol)

Experimental Value (kcal/mol)

H2

110.129058

109.5

LiH

58.51276966

57.95

BeH2

155.2864669

143.14

BH3

284.7017805

281.08

CH4

461.3738524

420.34

NH3

363.7394247

298.02

H2O

294.0271755

232.75

HF

139.0982502

141.25

MAE=23.39278468

9

X軸上，1代表H2，2代表LiH，3代表BeH2，4代表BH3，5代表CH4，6代表NH3，7代表H2O，8代表HF。