HW_1.pdf - ChE 554 HW 1 Due Sunday:59 pm E Term 2020 1 Answer the following about geometry optimization a Describe the basic goal of geometry

HW_1.pdf - ChE 554 HW 1 Due Sunday:59 pm E Term 2020 1...

This preview shows page 1 out of 1 page.

ChE 554 E Term 2020 HW 1 Due: Sunday May 24, 11:59 pm 1. Answer the following about geometry optimization. a. Describe the basic goal of geometry optimization. b. Describe why geometry optimization is useful in molecular modeling. c. Describe in simple terms how geometry optimization algorithms work. d. Describe some potential challenges of geometry optimization. 2. The following concern atomic orbitals. a. Plot the energy levels of the atomic orbitals (1s, 2s, etc.) for hydrogen. b. Draw the basic shapes of these orbitals. Be sure to label your x-y-z axes. c. Draw the basic shape and probability of an H 2 molecule in its ground state. d. Write out the mathematical functions representing the first three energy levels of an H atom. 3. Build the following molecules in WebMO: H 2 , acetic acid, benzene, cyclohexane, bromoethane, and two other real molecules of your choice. Use Screen Capture (Alt-
Image of page 1

You've reached the end of your free preview.

Want to read the whole page?

  • Summer '20
  • Atom

  • Left Quote Icon

    Student Picture

  • Left Quote Icon

    Student Picture

  • Left Quote Icon

    Student Picture

Stuck? We have tutors online 24/7 who can help you get unstuck.
A+ icon
Ask Expert Tutors You can ask You can ask You can ask (will expire )
Answers in as fast as 15 minutes