Download presentation

Presentation is loading. Please wait.

Published byTrevin Whitney Modified over 2 years ago

1
H 2, He 2, and HeH Step 1: A basis for H 2 : AB AB

2
Step 2: Write down the Roothaan-equation H 2, He 2, and HeH (continued)

3
reflection: AB

4
Step 3: Solve the Roothaan-equation ABAB H 2, He 2, and HeH (continued)

5
AB AB AB Step 3: Solve the Roothaan-equation

6
H2H2 H H 2, He 2, and HeH (continued) H

7
bond energy: energy of electron in lower MOenergy of electron in 1s H (H 2 is stable.) neglect of overlap:

8
H 2, He 2, and HeH (continued) Intermezzo: MO-diagrams and energy-levels central column of an MO-diagram (MO-energy) energy of the whole system (total energy)

9
He 2 : H 2, He 2, and HeH (continued)

10
He 2 He H 2, He 2, and HeH (continued) He

11
H 2, He 2, and HeH (continued) bond energy: energy of electron in lower MO energy of electron in 1s He (He 2 is not stable.) Overlap should not be neglected here. energy of electron in upper MO

12
HeH: H 2, He 2, and HeH (continued)

13
small overlap:

14
H 2, He 2, and HeH (continued) He level shifted downwards H level shifted upwards ordering: The average of the levels increases.

15
H 2, He 2, and HeH (continued) The lower MO resembles the 1s orbital of He. The upper MO resembles the 1s orbital of H.

16
HeHHe H 2, He 2, and HeH (continued) H

Similar presentations

© 2017 SlidePlayer.com Inc.

All rights reserved.

Ads by Google