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 :

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

 

 

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

原始He電子雲檔案下載