Evaluate the energy for the two MOs generated by combining two H1s MOs. Use the equation (equation 9D.9b) and carry out the calculation for the following S values to mimic the effect of decreasing the atomic separation in the molecule. Use the parameters αA = αB = −13.7 eV and β = . Explain the trend you see in the results. 1. S = 0.33, 0.66, 0.99 2.) S = 0.28, 0.56, 0.84

Evaluate the energy for the two MOs generated by combining two H1s MOs. Use the equation (equation 9D.9b) and carry out the calculation for the following S values to mimic the effect of decreasing the atomic separation in the molecule. Use the parameters αA = αB = −13.7 eV and β = . Explain the trend you see in the results. 1. S = 0.33, 0.66, 0.99 2.) S = 0.28, 0.56, 0.84

Principles of Modern Chemistry

8th Edition

ISBN:9781305079113

Author:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Publisher:David W. Oxtoby, H. Pat Gillis, Laurie J. Butler

Chapter6: Quantum Mechanics And Molecular Structure

Section: Chapter Questions

Problem 39P: The photoelectron spectrum of HBr has two main groups of peaks. The first has ionization energy...

See similar textbooks

Similar questions

The photoelectron spectrum of HBr has two main groups of peaks. The first has ionization energy 11.88 eV. The next peak has ionization energy 15.2 eV, and it is followed by a long progression of peaks with higher ionization energies. Identify the molecular orbitals corresponding to these two groups of peaks.
The B2 molecule is paramagnetic; show how this indicates that the energy ordering of the orbitals in this molecule is given by Figure 6.18a rather than 6.18b.
The FEMO theory of conjugated molecules is crude and marginally better results are obtained with simple Huckel theory. (a) For a linear conjugated polyene with each of N carbon atoms contributing an electron in a 2porbital, the energies Ek of the resulting π molecular orbitals are given by: Ek = α + 2β cos kπ/N+1 k = 1,2,3, ... N Use this expression to estimate the resonance integral β for the series consisting of ethene, butadiene, hexatriene, and octatetraene given that ult raviolet absorptions from the HOMO, which is a bonding π orbital, to the LUMO, which is an antibonding π* orbital, occur at 61 500, 46 080, 39 750,and 32 900 cm- 1, respectively. (b) Calculate the π-electron delocalization energy, Edelcc = Eπ -n(α + β). of octatetraene, where Eπ, is the total π-electron binding energy and n is the total number of π-electrons.
Based on the relative likelihood of these possibilities and any other potential structures that YOU can draw, determine the bond order for the first N—N bond. If your answer is a fraction, use that fraction as the decimal equivalent (i.e. 1 1/4 = 1.25, etc.)
Draw the correlation diagrams, predict ground state molecular electronic configurations, and determine bond order for the following diatomic molecules or ions: LiH B2 CF
From the ground-state electron configurations of B2 andC2, predict which molecule should have the greater dissociation energy.
Calculate the bond order of the dioxygen molecule and those of the molecular ions O2-,O22- and O2+? Rank these molecules and ions by order of increasing bond length. Explain your answer. a
Suppose that unnormalized molecular orbital has the form Ψ= 0.6A +0.4B, where A and B are normalized atomic orbitals. a.) Determine a linear combination of A and B orbitals that is orthogonal to wavefunction Ψ if orbital overlap is S=0.2 b.) Determine normalization constant for wavefunction Ψ
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.
I have to fill out this graph but I'm not sure how to. The options are for the blanks are: Linear (AX2), Trigonal Planar (AX3), Bent (AX2E), tetrahedral (AX4), Trig pyramidal (AX3E), Trig bipyramidal (AX5), SeeSaw (AX4E), T-shaped (AX3E2), square pyramidal (AX5E), square planar (AX4E2), 180, 120, <120, 109.5, 90 and 120, <90 and <120, <90, 90, <180
Consider a N2 molecule in its first excited electronic state. (a) Identify the molecular orbitals involved and sketch a diagram to show the transition (b) Compare the bond order and bond length of N2* with N2, where the asterisk denotes the excited molecule. (c) Is N2* diagmagnetic or paramagnetic? (d) When N2* loses its excess energy and converts to the ground state N2, it emits a photon of wavelength 470 nm. Calculate the energy difference between these levels. thank you so much
a.) Sketch for yourself the MO diagram for the following three heteronuclear diatomic species. Give the bond order of: CO, NO, CN^- b.) Sketch for yourself the molecular orbital energy level diagram for KrF and deduce its ground state electron configurations. Is KrF likely to have a shorter or longer or same bond length as KrF+?