Computational Chemistry

266

1 H

1 s

1 s

2 functions

2 He

1 s

1 s

2 functions

310 Li– Ne

1 s

2 s 2 p 2 p 2 p

2 s 2 p 2 p 2 p

9 functions

11 Na– Ar 18

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

3 s 3 p 3 p 3 p

3d 3 d 3 d 3 d 3 d 3 d

19 functions

19 K– Ca 20

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

4 s 4 p 4 p 4 p

4 s 4 p 4 p 4 p

3d 3 d 3 d 3 d 3 d 3 d

23 functions

21 Sc– Zn 30

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

4 s 4 p 4 p 4 p

4 s 4 p 4 p 4 p

3d 3 d 3 d 3 d 3 d 3 d

3d 3 d 3 d 3 d 3 d 3 d

29 functions

31 Ga– Kr 36

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

4 s 4 p 4 p 4 p

4 s 4 p 4 p 4 p

3 d 3 d 3 d 3 d 3 d 3 d

3 d 3 d 3 d 3 d 3 d 3 d

29 functions

37 Rb– Sr 38

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

4 s 4 p 4 p 4 p

5 s 5 p 5 p 5 p

5 s 5 p 5 p 5 p

3 d 3 d 3 d 3 d 3 d 3 d

4 d 4 d 4 d 4 d 4 d 4 d

33 functions

39 Y– Cd 48

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

4 s 4 p 4 p 4 p

5 s 5 p 5 p 5 p

5 s 5 p 5 p 5 p

3 d 3 d 3 d 3 d 3 d 3 d

4 d 4 d 4 d 4 d 4 d 4 d

4 d 4 d 4 d 4 d 4 d 4 d

39 functions

49 In– Xe 54

1 s

2 s 2 p 2 p 2 p

3 s 3 p 3 p 3 p

4 s 4 p 4 p 4 p

5 s 5 p 5 p 5 p

5 s 5 p 5 p 5 p

3 d 3 d 3 d 3d 3 d

4 d 4 d 4 d 4 d 4 d 4 d

4 d 4 d 4 d 4 d 4 d

4 d

39 functions

c, 3-21G(*)

d, 6-31G*

Fig. 5.13 (a) The STO-3G basis set. (b) The 3–21G basis set. (c) The 3–21G()basis set. (d). The
6–31G basis set

5.3 Basis Sets 241