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In the context of the Born-Oppenheimer approximation, write the Hamiltonian for the molecular cation H₂⁺.
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- Write the valence-bond wavefunction for the single bond in HF.Write the valence bond wavefunction for the one σ and two π bonds in a nitrogen molecule, N2.quantum chemistry Calculate the frequency of oscillation and the ground state energy of an O-H bond using the harmonic oscillator model. Consider that the force constant of the bond is 545 N m-1
- Calculate the energy contributions to the 1s2p (first) excited state of Helium due to the interaction between electrons.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-.Write the valence-bond wavefunction for thesingle bond in HF
- Using photoelectron spectroscopy, the ionization energy of the least tightly bound valence electron on P was determined to be 10.5 eV. Calculate the Zeffective for this electron.9A.2 Write the valence bond wavefunction of the o bond in a C-H group of a molecule.6) Describe the Born Oppenheimer Approximation.
- When β-carotene is oxidized in vivo, it breaks in half and forms two molecules of retinal (vitamin A), which is a precursor to the pigment in the retina responsible for vision. The conjugated system of retinal consists of 11 C atoms and 1 O atom. In the ground state of retinal, each level up to n = 6 is occupied by two electrons. Assuming an average internuclear distance of 140 pm, calculate (a) the separation in energy between the ground and first exciteted state in which one electron occupies the state with n = 7, and (b) the frequency of radiation required to produce a transition between these two states. From your results, correct the following sentence (from the options in brackets). The absorption spectrum of a linear polyene shifts to (higher/lower) frequency as the number of conjugated atoms (increases/decreases).Construct the molecular orbitals of NH2- ion and give the initial wavefunction of LUMO using proper atomic orbitals as basis.What is the speed of a photoelectron ejected from an orbital of ionization energy 12.0 eV by a photon of radiation of wavelength 100 nm?
