Week 14: (Due date Monday, Dec. 7)
Use Avisto and MOPAC for Problems 27.13 and 27.15. In the textbook, these problems request you to perform HF calculations. For your homework, you will use the approximated HF method existed in the MOPAC program. This will allow you to complete the calculations faster at the cost of the accuracy. The objective is for you to get a feeling for how computational chemistry is used to address 'REAL' chemical problems. When one needs more accurate results, he/she can use more accurate theoretical models such as HF, MPn, CI, DFT methods for it. Such calculations would take hours to days on larger computers.
Week 13: (Due date Monday, Nov. 30)
Part A: Use Huckel theory to solve for the pi orbitals and their energies for butadiene and cyclobutadiene. Sketch these orbitals.
Part B: Use Avisto and MOPAC to confirm the orbitals for
1. NO molecule in the problem 24.19.
2. Butadiene Fig. 25.16 and your homework
3. Cyclobutadien from your homework.
4. Benzene from Fig. 25.17
Remember to use the run type 'Find the nearest local stable structure' for these problems.
Exam # 2: Monday, November 23 in class.Week 12: (Due date: Friday, Nov. 20)
Assignment:Chapter 25: Problems: 10, 16, 18
Week 11: (Due date: Friday, Nov. 13)
Assignment: Chapter 24: Questions: 9, 11, 13, Problems: 1, 2, 8, 15, 16
Week 10: (due date: Friday, Nov. 6)
Recommendation: Chaper 23: Problems 3,9,10, 13
Assignment: Chapeter : Problems 5, 6, 8, 12, 19
Week 9: (Due date: Friday, Oct. 30)
Recommendation: Chaper 22: 17, 23, 25, 30, 36
Assignment: Chapeter 22: 11,20, 27, 32 Questions: 7, 10
Week 8: (Due date: Friday, Oct. 23)
Recommendation: Chapter 21: Questions: 1, 7,12
Assignment: Problems: 4 and 8
Week 6: (Due date: Friday, Oct. 9)
Recommendation: Chapter 19: Chapter 20:
Assignment: Chapter 20: 1, 4, 14, 28, 30
Week 5: (Due date: Friday, Oct. 2)
Recommendation: Chapter 18: Problems: 12, 23, 33
Assignment: Chapter 18: problems: 2, 15,20, 30,
1st Midterm Exam: Wednesday, Sept. 30th. (In class)
Chapters: 12-19
Info: You can bring one cheat-sheet
Week 4: (Due date: Friday, Sept. 25)
Recommendation: Chapter 16: Problems: 3 Chapter 17: Problems: 4,5
Assignment: Chapter 16: Problems: 1, 4 Chapter 17: Problems: 7, 8, 21
Week 3: (Due date: Friday, Sept. 18)
Recommendation: Chapter 15: Problems: 8, 10, 13, 20, 21
Assignment: Chapter 15: Problems: 5,9,19,22, and the following problems:
1. Determine whether the following functions are aceptable or not as state functions over the internals. If not give the reason.
1/x (0, )
(0, )
(0, )
(, )
2. In previous chapter, we learned that if is an eigenfunction of the time-independent Schrodinger equation, then
Show that if and are eigenfunctions of the time-independent Schrodinger equation, then the state