Physical Chemistry
2nd Edition
ISBN: 9781133958437
Author: Ball, David W. (david Warren), BAER, Tomas
Publisher: Wadsworth Cengage Learning,
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Chapter 15, Problem 15.50E
Using the Internet, find a Hückel determinant solver and determine the relative energies of the
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How do you write the Huckel determinant for the pi electrons of butadiene? How would you find the energies of the molecular orbitals?
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For naphthalene, (a) set up the Hückel determinant (without solving).
(b) Calculate the energy of the following MO (find the value of a if necessary.)
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Chapter 15 Solutions
Physical Chemistry
Ch. 15 - Linearly polarized light can be assigned a...Ch. 15 - Linearly polarized light can be assigned a...Ch. 15 - Prob. 15.3ECh. 15 - Determine the value of R for deuterium (2H) and...Ch. 15 - Prob. 15.5ECh. 15 - Draw a Grotrian-type diagram for the first four...Ch. 15 - What is the value of the change in energy, E, for...Ch. 15 - Prob. 15.8ECh. 15 - List the possible values of L, ML, S, MS, J, and...Ch. 15 - Prob. 15.10E
Ch. 15 - Prob. 15.11ECh. 15 - Prob. 15.12ECh. 15 - Prob. 15.13ECh. 15 - What is the term symbol for the ground state of a...Ch. 15 - Prob. 15.15ECh. 15 - Prob. 15.16ECh. 15 - Prob. 15.17ECh. 15 - Prob. 15.18ECh. 15 - Prob. 15.19ECh. 15 - Prob. 15.20ECh. 15 - Prob. 15.21ECh. 15 - Prob. 15.22ECh. 15 - Use Hunds rules to predict the term symbol of the...Ch. 15 - Prob. 15.24ECh. 15 - Prob. 15.25ECh. 15 - An Mg atom is in the excited electron...Ch. 15 - Prob. 15.27ECh. 15 - Prob. 15.28ECh. 15 - Prob. 15.29ECh. 15 - Prob. 15.30ECh. 15 - Use group-theoretical arguments to determine the...Ch. 15 - The GeF molecule, which exists in the gas phase at...Ch. 15 - The SrH molecule in a 2+ electronic ground state....Ch. 15 - Prob. 15.34ECh. 15 - What are the values of and for NF in its 3...Ch. 15 - Prob. 15.36ECh. 15 - Determine the ground-state term symbol of the...Ch. 15 - Prob. 15.38ECh. 15 - Prob. 15.39ECh. 15 - Prob. 15.40ECh. 15 - Prob. 15.41ECh. 15 - Prob. 15.42ECh. 15 - The 1, 1'-diethyl-2, 2'-dicarbocyanine cation has...Ch. 15 - Prob. 15.44ECh. 15 - Naphthacene, C18H12, consists of four benzene...Ch. 15 - Prob. 15.46ECh. 15 - Prob. 15.47ECh. 15 - Construct the Hckel determinants for...Ch. 15 - Prob. 15.49ECh. 15 - Using the Internet, find a Hckel determinant...Ch. 15 - Prob. 15.51ECh. 15 - Explain why cyclopentadiene easily accepts an...Ch. 15 - Prob. 15.53ECh. 15 - Prob. 15.54ECh. 15 - Prob. 15.55ECh. 15 - Prob. 15.56ECh. 15 - Prob. 15.57ECh. 15 - Prob. 15.58ECh. 15 - Would the light from fireflies be considered an...Ch. 15 - Prob. 15.60ECh. 15 - Prob. 15.61ECh. 15 - Prob. 15.62ECh. 15 - How many 632.8-nm photons must a He-Ne laser emit...Ch. 15 - Prob. 15.64ECh. 15 - Green He-Ne lasers are also available; they emit...Ch. 15 - Blu-ray disks and high-density DVDs use an indium...Ch. 15 - Prob. 15.67ECh. 15 - Explain why X-ray lasers would be extremely...Ch. 15 - Prob. 15.69E
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- Construct the Hckel determinants for cyclobutadiene and cyclopentadiene. In what ways are they alike? In what ways are they different?arrow_forwardDraw an MO diagram to explain the existence of the trihydrogen cation (H3+). Hint: it forms a cyclic structure. Use individual 1s orbitals from H atoms to form your molecular orbitals (don’t worry about forming LGOs; determine the symmetries of the MOs using the projection operator method and sketch approximate wavefunctions for each). How many electrons are present in this molecule? What is the bond order? What type of bonding is this?arrow_forwardCan you please calculate the delocalization energy for the cyclopropene cation and also sketch the three pi molecular orbitals showing the location of the nodes?arrow_forward
- C₆H₁₂0₆ have asymmetric carbonal. Predict how many are therearrow_forwarda.) 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?arrow_forwardUse as a basis the 2pz orbitals on each atom in BF3 to find the representative of the operation C3. Take z as perpendicular to the molecular plane.arrow_forward
- Suppose that a molecular orbital has the (unnormalized) form 0.727A + 0.144B. Find a linear combination of the orbitals A and B that is orthogonal to this combination and determine the normalization constants of both combinations using S = 0.117. Show full and complete procedure, indicating where and how you are using the value of Sarrow_forwardConsider the T-system of the radical (a molecule with one unpaired electron) shown below. Note: the dot in this drawing represents an unpaired electron What is the best description of the following n molecular orbital (hint: consider the resonance structures of the radical)? ㅇ Note: each dot in this drawing represents a carbon nucleus bonding and filled with two electrons bonding and empty non-bonding and contains one electron antibonding and empty antibonding and filled with two electronsarrow_forwardWrite the valence bond wavefunction of CH4 based onhybrid orbitals h on the carbon atom.arrow_forward
- Construct the energy level diagrams of molecular orbitals for the π-system of ethylene. Use the model that the molecule is formed from the appropriately hybridized CH2 fragments. Specifically, use the Hückel MO energies which should be expressed in terms of the Coulomb and resonance integrals, and the respective 2x2 secular determinant.arrow_forwardA molecule has the electronic configuration given as:(σ1s)2, (σ1s*)2, (σ2s)2, (σ2s*)2, (σ2p)2, (π2p)4, (π2p*)4, (σ2p*)2(σ3s)2, (σ3s*)2, (σ3p)2, (π3p)4, (π3p*)2, (σ2p*)0. Draw the molecular orbital energy level diagram for this homo-nuclear diatomic molecule that has the above valence electron configuration. Identify this molecule and then determine the bond order.arrow_forwardQ. (i)If a homonuclear diatomic molecule is oriented along z-axis, determine the molecular orbital formed by the linear combination of atomic orbitals of the two atoms. Also draw their resulting structure. Determine the orbital having two radial nodes and two angular nodes and also give reason to support your answer. (ii)The signs of the unsquared wave functions are usually shown in plots of the squared functions. Why do you think this practice exists? Give values of angular nodes and plane of 3p, 4d, 2p, 4f, 4s.arrow_forward
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