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- Forcefields to model organic molecules commonly employ harmonic potentials.(i) Justify, mathematically, the use of a harmonic potential to describe the stretching ofcovalent bond.(ii) Describe another higher-order polynomial description of the stretching of acovalent bond. (iii) If you want to describe bond stretching far away from the equilibrium, what otherpotential function would you employ? Describe its advantages and disadvantagescompared with the simpler harmonic potential.(c) Within the Hückel approximation, comment on the differences in the secular determinantsfor the -bonding in 1,3,5-hexatriene molecule (C6H8) with respect to that in benzene(C6H6). Your solution should include determinants.The meaning of the terms a) salt bridge and b) formal potential; State very briefly.
- 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.(A)Write the Hückel Hamiltonian matrix for benzene. (B)The pictures below represent a top view of the molecular orbitals for benzene. They are labeled from A to F, in no order. Place the labels A, B, C, etc., in the boxes according to their energy. SHOW THE NODES. (B)When using the Hartree-Fock approximation with the 6-31G* basis set to optimise the geometry of the water molecule, how do your results compared with the experimental values reported in experimental values (bond distance 0.95718 Angstroms and bond angle 104.474 degrees)? Calculation slightly underestimates distance and slightly overestimate angle; Calculation underestimates both distance and angle; Calculation slightly overestimates distance and slightly underestimate angle; Calculation overestimates both distance and angle.
- 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-.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.1. Using Huckel model write down the Hamiltonian matrix for butadiene. Show that wavefunctions with coefficients (-0.602,-0.372,0.372,0.602) and (0.372,0.602,0.602,0.372) are eigenfunctions and determine the corresponding eigenvalues 2. For linear alternating hydrocarbons B(Beta)=-2.4 eV. Using the Huckel model determine the difference in energy between the highest occupied and lowest unoccupied orbitals for linear alternating hydrocarbons with 10, 20, 50, 100, and 200 carbon atoms.
- The 62Cu'H diatomic molecule has a measured moment of inertia of 3.498x10-40 g cm². What is the corresponding equilibrium bond distance of this diatomic molecule in units of A? 14.Estimate the dipole moment of (a) an HF molecule. (b) an HCI molecule. and (c) an HBr molecule from the electronegativities of the elements. Express your answers in debye and coulomb-metres.In this isolated system of two atoms interacting, why does the potential energy decrease and how does the process happen? (Hint: be sure to mention the subatomic particles and the interactions that are the mechanism) Enter your answer here