lecture30_umn

lecture30_umn - Lecture 30 More on the Water Molecule HF...

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Lecture 30 November 23, 2009 More on the Water Molecule
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HF for the Water Molecule In cartesian coordinates (Å): O (0.000, 0.000, 0.116) H (0.000, 0.751, 0.465) H (0.000, 0.751, 0.465) Origin: molecular center of mass Atoms lie in the yz plane (all x coordinates are zero) z axis is the symmetry axis of rotation (symmetry point group C 2 v ) 0.95 Å 0.95 Å 104.5° z y
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H a O H b x y z Basis Functions 1s 2s 2p x 2p y 2p z 1s(H a ) 1 2 3 4 5 6 7 1s(H b )
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Final MOs 1 2 3 4 5 EIGENVALUES -- -20.24094 -1.27218 -.62173 -.45392 -.39176 1 .99411 -.23251 .00000 -.10356 .00000 2 .02672 .83085 .00000 .53920 .00000 3 .00000 .00000 .00000 .00000 1.00000 4 .00000 .00000 .60677 .00000 .00000 5 -.00442 -.13216 .00000 .77828 .00000 6 -.00605 .15919 .44453 -.27494 .00000 7 -.00605 .15919 -.44453 -.27494 .00000 The lowest energy orbital is a nearly pure oxygen 1s orbital since the coefficient of the oxygen 1s basis function is very nearly 1 and all other coefficients are rather close to 0. Next molecular: It has a dominant contribution from the oxygen 2s basis function, but non-trivial contributions from many other basis functions too.
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Converged SCF Equations The final MO coefficients for all MOs (not just the occupied ones) are 6 7 EIGENVALUES -- .61293 .75095 1 -.13340 .00000 2 .89746 .00000 3 .00000 .00000 4 .00000 .99474 5 -.74288 .00000 6 -.80246 -.84542 7 -.80246 .84542 where "eigenvalue" refers to the energy of one electron in the MO.
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lecture30_umn - Lecture 30 More on the Water Molecule HF...

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