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fall 09 lm _4 spartan-morse

fall 09 lm _4 spartan-morse - Chem 481L Lab Module#4 Due...

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Chem 481L Fall 2009 Lab Module #4 Potential energy curve for H 2 + Due Date: Noon, Tuesday, September 29 Submit via Blackboard Format: Word document (pertinent analysis imported from Excel/Mathcad) Goals: The goal of this week’s module is to find the parameters of a Morse potential that describes the H 2 + bond. First, you will use Spartan to produce a potential energy curve that describes the relationship between system energy and internuclear distance (bond length) for H 2 +. Next, you will use Mathcad’s genfit function to fit the Spartan data to a Morse potential. Research questions: How well does Spartan approximate the potential energy curve for H 2 +; that is, how well do Spartan-generated potentials correspond to experimental data? How does the choice of basis set inform output in Spartan’s models? With regard to the use of genfit, the research questions are: What is the form of the Morse potential that fits the Spartan PC data; i.e., what are the parameters that describe the potential in a Morse form? How well does this potential correspond to experimental data? Readings: Atkins on Morse potential and Molecular vibrations. Mathcad help manual and quicksheet tutorials about “genfit.” Introduction The Morse potential has form: ( 29 [ ] 2 1 ) ( eq x x a e e D x V - - - = where D e is the well depth, x eq is the equilibrium bond length, and e D k a 2 = ( k is the bond force constant) It is a useful potential when representing the stretching of chemical bonds as its anharmonicity at long bond lengths predicts more realistic behavior than the harmonic oscillator. In particular,

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