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Please use the following example as reference: Construct the symmetry-adapted linear combinations for the s-orbitals of hydrogen peroxide, H2O2. Hint: Point Group is Cz C2
Please use the following example as reference:
Construct the symmetry-adapted linear combinations for the s-orbitals of hydrogen peroxide, H2O2. Hint: Point Group is Cz C2 3. (6 pts) Construct the symmetry-adapted linear combinations for hypochloric acid, HOCI, using a minimal basis set. Hypochloric acid belongs to the C, point group. Order = 2 c, E . The minimal basis set for HOCI is H1s, Ci3s, ci3px, , 3, 02, 02., 02 | A +1 +1 | " -1 -1 02. C. cl3s Cl3px 3p, 02s 02px 02py 02p, H1s E | Cl3s ci3px Ci3px 02s 02px 022p, H1s on | C13s Cl3px , 02s 02. - 0 02p, H1s C Now we apply the characters form the character table For A': Cl3s Cl3. , 02s 02px 02py 02p, H1s E Ci3s Cl3px px 02s 02. 02py 02p, H1s | Ci3s C13px py Ci3. 02s 02px 02py 02p, H1s A'sum | ci3s cl3px 0 Cl3p, 02s 02px 0 02p, H1s ') = cix(Ci3s) + (Ci3.) + c(Ci3.) + c4x1025) + csx(02.) +c6x102.) + (H15) For A- Apply (+1,-1) to each orbital: Cl3s Cl3p, C3py Cl3p, 02s 02px 02py 02, H1s E Cl3s Cl3px Ci3py Cl3px 02s 02px 0202, H1s on Cl3s , , 02s 02px 02 02p, -H1s 0 0 0 0 0 sum '') = (i) + (02.) . Cl3py 02
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