1. The Lennard-Jones potential function is often used to describe the molecular potential energy between two species. Rank each of the following sets of species, from largest to smallest, in terms of Lennard-Jones parameters o and &. If there is no noticeable difference, write that they are roughly the same. Explain your choice using molecular arguments. O2, S2, I2

1. The Lennard-Jones potential function is often used to describe the molecular potential energy between two species. Rank each of the following sets of species, from largest to smallest, in terms of Lennard-Jones parameters o and &. If there is no noticeable difference, write that they are roughly the same. Explain your choice using molecular arguments. O2, S2, I2

Physical Chemistry

2nd Edition

ISBN:9781133958437

Author:Ball, David W. (david Warren), BAER, Tomas

Publisher:Ball, David W. (david Warren), BAER, Tomas

Chapter14: Rotational And Vibrational Spectroscopy

Section: Chapter Questions

Problem 14.96E

See similar textbooks

Similar questions

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.
How do basis functions and primitive gaussians affect calculated energy values in electronic structure calculations? don't copy from Google please.tq.
Construct the symmetry-adapted linear combination molecular orbitals for hydrogen sulfide, H2S.
1.1(a) What fractions of the molecules inH2andUF6have kinetic energies greater than100 kJ/moleat300 Kand at3,000 K(neglect dissociation)?
Normalize to 1 the molecular orbital ψ = ψA + λψB in terms of the parameter λ and the overlap integral S. Assume that ψA and ψB are normalized to 1.
You have a square planar PH4+ molecule: i) show your working to obtain the reducible representation? ii) How many vibrational modes would be visible for raman and IR spectroscopy, show all working
suggest with a valid reason whether [CoBr6]4- will undergo Jahn-Teller distortion
Consider the character table given below for the point group D3h, which includes molecules like cyclopropane and BF3. Suppose has been already determined a reducible representation for the collective motions of one such molecule, Γ(3N). What combination of irreps should we remove from it to account for translations & rotations, thereby yielding the purely vibrational representation, Γvib?
Calculate no of microstate in p³ configuration
Consider the following statements about population analysis and decipher if they are True (T), False (F) or indeterminable (i.e. more information is needed) Most population analysis is basis set dependent to some extent → this is (T, For l) Bond Critical points in the Bader charge analysis correspond to points of minimum electron charge density between two bound atoms → this is (T, F or l) Off diagonal terms (wrt to basis functions) in Mulliken population analysis are split evenly between the atoms the basis functions come from → this is (T, F or l)
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.