The harmonic oscillator model is a good approximation of atomic stretching. (i) Use an energy level diagram to explain typical vibration absorbance observed in IR spectroscopy.
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- a.) Write down for yourself the secular determinant for the hypothetical molecule linear H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -3 eV, what is the total electronic energy in eV? b.) Write down the secular determinant for the hypothetical molecule cyclic H3 making the Huckel approximation, using the 1s atomic orbitals from each atom as the basis set. Given that α=-2.00 eV and β= -2 eV, what is the total electronic energy in eV?According to free-electron molecular orbital theory, the electrons in molecular are regarded as independent particle that in a box with the length L. (a)Draw two molecular orbital shape occupied at butadiene predicted by this model and predict the minimum excitation energy of the molecular. Tetraene can be considered a box with the length 8R, R is 140pm.(b)Calculate the minimum excitement energy and draw HOMO and LUMO.please explain the problem (a) and (b).Homework Help with clear explanation. Write expressions for the molecular wavefunction of (i) a s-pz sigma bond and (ii) a px - px pi bond, using valence bond theory.
- 1) What major types of chemical bonding? What is the difference between bonding and antibonding states? Draw (schematically) a typical dependance of interatomic interaction energy on separation distance. Explain the minimum on that curve and show the vibrational energy levels on that curve.Write the valence-bond wavefunction for the single bond in HCl?Perform a degrees of freedom analysis for trans-[SnCl2F4]2- (Place the molecule in the yz plane) Reduce the resulting vibrational representation Identify and remove the translational and rotational motions. Consider the x, y, and z axes on all atoms
- Write the valence-bond wavefunction for thesingle bond in HF6) This question is concerned with vibrational spectra (Infrared and Raman). a) How many normal modes of vibration are expected in these molecules? (Show calculations) i) Theobromine (the caffeine-like stimulant that is found in chocolate) b) In the molecular vibration shown here for trans-1,4-dichlorocyclohexane, both chlorine atoms stretch away from the carbon to which they are bonded (arrows). Will this mode be IR active? Will this mode be Raman active? In each case, why or why not? ii) Cyanopolyyne (an organic molecular wire that has been detected spectroscopically in interstellar space, and is postulated to be a precursor to biomolecules: HC=C-C=C-C=N c) Why are CH4 and CO₂ considered greenhouse gases, but O₂ and N₂ are not? d) Are the vibrations shown here a degenerate pair (Yes/No)? Why or why not? HN CI CH3 ci↑ ∙H -F CH3 -F(a) The ionization energy of molecular hydrogen (H2) is greater than that of atomic hydrogen (H), but that of molecular oxygen (O2) is lower than that of atomic oxygen (O). Explain. (Hint: Think about the stability of the molecular ion that forms in relation to bonding and antibonding electrons.) (b) What prediction would you make for the relative ion- ization energies of atomic and molecular fluorine (F and F2)?
- 3. Predict the absorption wavelength of a linear conjugated hydrocarbon molecule with six carbon atoms, for your calculation please make a reasonable estimate for the length of the molecule.Consider HCN, which has three features in its IR spectrum: 946, 2380, and -1 3386 cm¹. (a) Sketch the motions of each normal mode and denote any degeneracies. (b) Assign each feature in the IR spectrum to a normal mode of the molecule. (c) Determine the zero-point energy of HCN.Write the valence-bond wavefunction for the single bond in HF.