HW_3.pdf - ChE 554 HW 3 Due Sunday June 7 11:59 pm E Term 2020 1 Answer the following questions a What is geometry optimization Why is this process for

HW_3.pdf - ChE 554 HW 3 Due Sunday June 7 11:59 pm E Term...

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ChE 554 E Term 2020 HW 3 Due: Sunday June 7, 11:59 pm 1. Answer the following questions. a. What is geometry optimization? Why is this process for transition states (often called transition state optimization) more challenging than for minima? b. What is a Hessian? What uses does it have in computational chemistry? c. If gravity plays no role in chemistry, why are vibrational frequencies different for, say, C-H and C-D bonds? d. Show in a sketch why it is not correct to say that a transition state is a maximum on a PES. 2. Answer the following questions. a. Describe the variational principle and why it is important for molecular modeling. b. Describe what Linear Combination of Atomic Orbitals means. c. Why are atomic orbitals or atomic functions often used to form molecular orbitals, rather than other functions? d. What reference energy (zero) is used for molecular modeling simulations? Concept question 3. There is an old adage with regards to computers: “Garbage in = Garbage out”. That is, if
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  • Summer '20
  • Chemistry, Molecule, Computational chemistry

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