1 a) Build the LCAO-MO (eigenfunctions of Ŝ2) Slater determinants for the electronic ground state of B2 and C2. b) Build the Valence-bond treatment Slater determinants for the electronic ground state of B2 and C2. c) What is the bond order of the two molecules in the LCAO-MO (from (a))? Does valence-bond treatment predict a bond? Compare the two approaches generally.

1 a) Build the LCAO-MO (eigenfunctions of Ŝ2) Slater determinants for the electronic ground state of B2 and C2. b) Build the Valence-bond treatment Slater determinants for the electronic ground state of B2 and C2. c) What is the bond order of the two molecules in the LCAO-MO (from (a))? Does valence-bond treatment predict a bond? Compare the two approaches generally.

Chemistry

10th Edition

ISBN:9781305957404

Author:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste

Publisher:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste

Chapter1: Chemical Foundations

Section: Chapter Questions

Problem 1RQ: Define and explain the differences between the following terms. a. law and theory b. theory and...

See similar textbooks

Similar questions

(b) Calculate the bond order in the peroXiue lon 0) (c) Which of these species has the stronger bond? Og (superokide) is Stronger 8) Draw three canonical Lewis structures for ozone. it 9) In a quantum mechanical calculation on ethene, 116 atomic orbital basis functions were used. After symmetry adapting these functions, there were 23 functions of a, symmetry, 7 functions of b, symmetry, 11 functions of b2, symmetry, 17 functions of b3g symmetry, 7 of a, symmetry, 23 of bu symmetry, 17 functions of b2u symmetry, and 11 of b3u symmetry. (a) How many molecular orbitals will be formed in the calculation? (b) How many of these molecular orbitals will be occupied in the ground state? (c) How many of the molecular orbitals will be of ungerade symmetry?
(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)
Construct the wavefunction of the π MO from the 2pz atomic orbitals perpendicular to the plane of the C atoms. How many π MO result from the available 2pz A.O.?
Please provide neat and clean handwriting and explain step by step
(A)Write the Hückel Hamiltonian matrix for benzene. (B) The pictures below represent a top view of the π 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)
Prove that the ground state for He2+ has a spin multiplicity = 2
9A.2 Write the valence bond wavefunction of the o bond in a C-H group of a molecule.
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-.
Determine the to tap angular momentum of the Gd*3 64. ions. Atomic nmumber of Gd is
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 S
7. 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.) 0 -a -a a a 0 -a a
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.