Write all possible electronic wave functions (including spin) for the (ogls)¹(ou 1s)¹ excited configu- ration of H2 in the LCAO-MO approximation. Identify the functions belonging to the excited singlet and triplet states.
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- Write a Slater determinant for the lithide ion, Li.Many of the colours of vegetation are due to electronic transit ions in conjugated π-electron systems. In the freeelectron molecular orbital (FEMO) theory. the electrons in a conjugated molecule are treated as independent particles in a box of length L. (a) Sketch the form of the two occupied orbitals in butadiene predicted by this model and predict the minimum excitation energy of the molecule. (b) In many cases. an extra half bond-length is often added at each end of the box. The tetraene CH2=CHCH=CHCH=CHCH=CH2 can therefore be t reated as a box of length 8R. where R = 140 pm. Ca lcu late the minimum excitation energy of the molecule and sketch the HOMO and LUMO.Set up the secular determinants for (i) linear H4, (ii) cyclic H4 within the Hückel approximation.
- The overlap integral between 1s atomic orbitals in atoms A and B of a heteronuclear molecule is S = 0.43. A MO-LCAO calculation for the molecule shows that one of the molecular orbitals has the form $(1) = 0.223 1sA (1) – 0.877 1sB (2). Find the normalization constant N for ø. What are the coefficients a and b of the corresponding normalized molecular orbital v(1) a lsA(1) + b1sB(2) .Electronic excitation of a molecule may weaken or strengthen some bonds because bonding and antibonding characteristics differ between the HOMO and the LUMO. For example, a carbon–carbon bond in a linear polyene may have bonding character in the HOMO and antibonding character in the LUMO. Therefore, promotion of an electron from the HOMO to the LUMO weakens this carbon–carbon bond in the excited electronic state, relative to the ground electronic state. Consult Figs. 9E.2 and 9E.4 and discuss in detail any changes in bond order that accompany the π*←π ultraviolet absorptions in butadiene and benzene.Construct the molecular orbitals of NH2- ion and give the initial wavefunction of LUMO using proper atomic orbitals as basis.
- Write the va lence bond wavefunction of a P2 molecule. Why is P4 a stable form of molecular phosphorus?Consider a trigonal bipyramidal molecule Fe(CO)5. please answer all thank you with all your reasinings from the basics (ii) How many normal modes and how many CO stretching vibrations belong this molecule possesses including which point group does it belong to? (iii) Determine the irreducible representations of CO stretching vibrations of a Fe(CO)5 molecule. Clearly show all your work. (iv) Which of the stretching vibrations of a Fe(CO)5 molecule are active in IR and which in Raman spectra? Justify your choice.The bond length of the transient diatomic molecule CF is 1.291 Å; that of the molecular ion CF+ is 1.173 Å. Explain why the CF bond shortens with the loss of an electron. Refer to the proper MO correlation diagram.
- Write the valence bond wavefunction for the one cr andtwo n bonds in a nitrogen molecule, N2 .Deduce the symmetry of the vibrational modes of the molecule XeCl4. It would be possible identify the geometry of this compound (planar square or tetrahedral) using the vibrational spectroscopy technique? Explain using the concept of group theory.The cyclobutadienyl cation (C4H4+) may be treated using the Huckel MO approach. The roots to the secular determinant are α+ 2β, α and α- 2β. The middle level is doubly degenerate. (a) Determine the energy for this system in terms of α and β. (b) The ionization energy for C4H4 has been determined to be 0.22 eV. Calculate α in kJ mol-1. (c) Predict the ground state multiplicities for C4H4, C4H4+, and C4H4-.