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王昱喬-第六週作業

Use Spartan or WebMO to calculate the electron affinity of atoms with atomic number 1~10, by using CCSD(T)、B3LYP and MP2 theories with d-aug-cc-pVTZ basis sets and add an S orbital and an P orbital diffuse functions to the 6-31++G(d,p) basis set, and do some simple statistical analysis

Data link:Google Drive

electron affinity & mean absolute error ( unit: kcal/mol )

1, use basis set with add an S orbital and an P orbital diffuse functions to 6-31++G(d,p) for different theories

                      

H

He

Li

Be

B

C

N

O

F

Ne

MAE

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

-3.0 127.9 -5.7 15.3 1.2 -22.7 20.1 -25.1 -78.5 172.0 36.4

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

-20.5 117.4 -12.6 5.3 -9.6 -31.4 -3.2 -37.4 -81.0 157.6 28.8

CCSD(T)/6-31++G(d,p)

-17.1 13.1 -14.2 7.4 -5.5 -28.2 5.2 -31.2 -76.7 32.9 4.5

experimental value

-17.4 5.0 -14.3 4.3 -5.5 -29.1 1.7 -33.7 -77.0 6.9

2, use basis set d-aug-cc-pVTZ for different theories

H

He

Li

Be

B

C

N

O

F

Ne

MAE

MP2/d-aug-cc-pVTZ

-10.4 13.2 -8.1 8.2 -4.9 -29.2 17.3 -33.0 -84.2 33.4 7.6

B3LYP/d-aug-cc-pVTZ

-21.4 10.1 -12.8 1.0 -11.8 -32.1 -8.4 -39.3 -81.7 28.4 6.5

CCSD(T)/d-aug-cc-pVTZ

-17.1 13.1 -14.2 7.4 -5.5 -28.2 5.2 -31.2 -76.7 32.9 4.5

experimental value

-17.4 5.0 -14.3 4.3 -5.5 -29.1 1.7 -33.7 -77.0 6.9

experimental value website: Computational Chemistry Comparison and Benchmark DataBase

Organize the calculated data of ionization energy, and compare it with the experimental value

  

 1 2 3

4 5 6

Plot the eletron density of He and He+ like the figure below.

Electron Density: e/Bohr3   

   7

   

  • Conclusion

1.After we add additional diffuse function, it can help us reduce the error of Helium and Neon atom.

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