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吳奕霆-第六週作業

20221018 計算化學第六次作業

611260037 吳奕霆

  1. 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. The unit of the electron affinity should be presented as kcal/mol .
    •Organize the calculated data of electron affinity, and compare it with the experimental value, then present the results on your exercise page.

atom

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

B3LYP
d-aug-cc-pVTZ
(kcal/mol)

MP2
d-aug-cc-pVTZ
(kcal/mol)

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

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

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

exp.
kcal/mol

H

-17.1

-21.4

-10.4

-7.5

-20.7

-0.8

-17.4

He

13.1

10.1

13.2

92.9

82.4

92.7

5.0

Li

-14.2

-12.8

-8.0

-13.6

-12.7

-7.1

-14.3

Be

7.6

0.9

8.4

11.7

5.1

12.2

4.3

B

-5.5

-11.8

-4.9

-3.4

-9.7

-2.9

-5.5

C

-28.2

-32.1

-29.2

-26.0

-31.3

-27.0

-29.1

N

5.2

-8.4

17.3

12.6

-3.2

16.3

1.7

O

-31.2

-39.3

-33.0

-26.2

-37.4

-27.8

-33.7

F

-76.7

-81.7

-84.2

-73.5

-81.1

-80.3

-77.0

Ne

32.9

28.4

33.4

43.0

36.9

43.5

6.9

Experimental value :

11

Reference :

1. Yu, H. S.; Zhang, W.; Verma, P.; He, X.; Truhlar, D. G., Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals. Phys. Chem. Chem. Phys. 2015, 17, 12146-12160.

2. Atkin, P.; de Paula, J., Atkins’ physical chemistry. WH Freeman and Company Books 2006

1

1

 

 

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

He

1

原始He電子雲檔案下載

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