H2, He2, and HeH Step 1: A basis for H2: A B A B.

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Presentation transcript:

H2, He2, and HeH Step 1: A basis for H2: A B A B

H2, He2, and HeH (continued) Step 2: Write down the Roothaan-equation

H2, He2, and HeH (continued) reflection: A B s

H2, He2, and HeH (continued) Step 3: Solve the Roothaan-equation A B A B

H2, He2, and HeH (continued) Step 3: Solve the Roothaan-equation A B A B A B

H2, He2, and HeH (continued)

H2, He2, and HeH (continued) energy of electron in lower MO energy of electron in 1sH bond energy: (H2 is stable.) neglect of overlap:

H2, He2, and HeH (continued) Intermezzo: MO-diagrams and energy-levels central column of an MO-diagram (MO-energy) energy of the whole system (total energy)

H2, He2, and HeH (continued)

H2, He2, and HeH (continued)

H2, He2, and HeH (continued) energy of electron in lower MO energy of electron in upper MO bond energy: energy of electron in 1sHe (He2 is not stable.) Overlap should not be neglected here.

H2, He2, and HeH (continued)

H2, He2, and HeH (continued) small overlap:

H2, He2, and HeH (continued) He level shifted downwards H level shifted upwards ordering: The average of the levels increases.

H2, He2, and HeH (continued) The lower MO resembles the 1s orbital of He. The upper MO resembles the 1s orbital of H.

H2, He2, and HeH (continued)