第五週..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 6-31G(d,p)、6-31++G(d,p) 、6-311G(2df,2p) and aug-cc-pVTZ basis sets, and do some simple statistical analysis. The unit of the electron affinity is kcal/mol .

result:

1.

MP2 H He Li Be B C N O F Ne
MP2/6-31G(d,p) 39.4 860.6 4.4 45.3 33.2 5.4 54.2 14 -24.7 1067.9
MP2/6-31++G(d,p) -3 127.9 -5.7 15.3 1.2 -22.7 20.1 -25.1 -78.5 172
MP2/6-311G(2df,2p) 7.3 478.8 -4.7 22.6 9.7 -12.8 41.1 3 -42.8 859.8
MP2/aug-cc-pvtz -10.1 68.3 -8 9.1 -4.8 -29.2 14.3 -32.7 -83.9 141.3
實驗值 -17.4 5 -14.3 4.3 -5.5 -29.1 1.7 -33.7 -77 6.9

1

2.

B3LYP H He Li Be B C N O F Ne
B3LYP/6-31G(d,p) 24.1 829.9 -3.7 34.3 25 1.3 35 5 -24.2 1009.1
B3LYP/6-31++G(d,p) -20.5 117.4 -12.6 5.3 -9.6 -31.4 -3.2 -37.4 -81 157.6
B3LYP/6-311G(2df,2p) -4.8 457.9 -9.8 16.8 6.4 -12.6 26.9 -3.5 -41.7 813
B3LYP/aug-cc-pvtz -21 6.9 -12.8 2.2 -10.6 -31.6 -4.9 -38.7 -81.4 130.2
實驗值 -17.4 5 -14.3 4.3 -5.5 -29.1 1.7 -33.7 -77 6.9

2

3.

CCSD(T) H He Li Be B C N O F Ne
CCSD(T)/6-31G(d,p) 37.6 862.8 -5.3 47.1 35.8 9 54.2 16.4 -19.9 1063.3
CCSD(T)/6-31++G(d,p) -16.8 68.1 -14.2 8.5 -5.3 -28.1 6.9 -30.7 -76.4 140.6
CCSD(T)/6-311G(2df,2p) -16.8 68.1 -14.2 8.5 -5.3 -28.1 6.9 -30.7 -76.4 140.6
CCSD(T)/aug-cc-pvtz -16.8 68.1 -1.2 8.5 -5.3 -28.1 6.9 -30.7 -76.4 140.6
實驗值 -17.4 5 -14.3 4.3 -5.5 -29.1 1.7 -33.7 -77 6.9

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