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5.1. Molecular physies ‘The distance between the two nuclei in Lia is d= 2.67 A. t= -5.34 eV for the free ‘atom from Hartree-Fock, Table 4.1. Based upon Vase. from Fa. (5.6), ‘a) What is the energy of the bonding state and of the antibonding state? 1b) What is the total change in energy of occupied one-clectron states in formation fof the molecule from free atoms, obtained a8 © ciecrons 8) If this were the only contribution to the energy of Li2, the molecule would collapse. ‘The repulsion arising from the nonorthogonality of the two atomic s-states was approximated in Eq. (5.22) by an additional energy A/@#. ‘That is, the total energy becomes: Bror= Ay + Eancvue 6 ©) Adjust A. such thatthe correct equilibrium spacing is obtained. With this added repulsion, what is the formation energy (positive number) of the molecule? Formation energies are typically overestimated by a8 much as a factor of two for first-row-clement systems, though not for elements from lower rows, The experimental value is 07 eV for Lip. ‘d) What energy of photon would you estimate s required (o excite an electron into fan excited electronic state of the molecule? .. 4.1. The atomic term values, or energy eigenvalues or levels, for the hydrogen atom. Levels of the same n make up shells, sometimes subdivided to s-shells and p-shells. re Vaso =~ Bae. 66) Vold) = 2<1[2>V2(d) = 3 (6.22) 5.2 Potarizabilty of Lip Take an eloctie field K along the axis ofthe Liz molecule. Ifthe s-sates on the two toms are separated by d this will make an energy difference between the to lithium atomic sates of ed, making the molecule polar. This wil also shift the average ‘occupation of each atomic orbital from the original uj2 = '/2 with no field. Calculate the dipole which arises to first order in the field, (sto electrons inthe bonding state to obtain the polarizability a such that the dipole is p= a. fat (not tobe confused with polarity a) should have units of A3, Work though the polarity pt first onder in the field E. Magnitudes are enough; clearly the electrons move in the direction they are pushed]