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

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Presentation on theme: "H 2, He 2, and HeH Step 1: A basis for H 2 : AB AB."— Presentation transcript:

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


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