FAYETTEVILLE STATE UNIVERSITY

DEPARTMENT OF CHEMISTRY AND PHYSICS

COLLEGE OF ARTS AND SCIENCES

Syllabus

Ψ⁺ _:→CHEM 314 - 01←_{: Ψ}⁻

Physical Chemistry II

SPRING 2023

1       LOCATOR INFORMATION

Lecture schedule: MW 2:00pm-3:15pm, SciTech338

Lecturer: Dr. Jairo Castillo-Char´a

Office: LS318

Telephone: (910) 672-2062

Office Hours:TR 8:00am-9:00am, MW 9:00am-11:00am, T 1:00pm-3:00pm, and by appointment e-mail: jcastill@uncfsu.edu

Website: http://faculty.uncfsu.edu/jcastill/

FSU Policy on Electronic Mail: Fayetteville State University provides to each student, free of charge, an electronic mail account (username@uncfsu.edu) that is easily accessible via the Internet. The university has established FSU email as the primary mode of correspondence between university officials and enrolled students. Inquiries and requests from students pertaining to academic records, grades, bills, financial aid, and other matters of a confidential nature must be submitted via FSU email. Inquiries or requests from personal email accounts are not assured a response. The university maintains open-use computer laboratories throughout the campus that can be used to access electronic mail.

Rules and regulations governing the use of FSU email may be found at http://www.uncfsu.edu/PDFs/EmailPolicyFinal.pdf

2            COURSE DESCRIPTION

CHEM314: The second course in a two-semester sequence of calculus-based physical chemistry, that provides an introduction to quantum mechanics and its applications to atomic and molecular structure and spectroscopy and investigates statistical mechanics as a bridge between microscopic and macroscopic worlds. Students will also be exposed to molecular reaction dynamics, including collision theory and activated-complex theory. This course is an attempt to present the essential ideas of quantum mechanics hopefully in a way that would be interesting, comprehensible and enjoyable to the students with a background of one year of college calculus and physics.

2.1         MOTIVATION

You may ask yourself why you should study quantum mechanics? The answer is that our industrial and technological worlds have evolved to the point that the new promising developments will be in the nano and atomic size scales. Therefore, we should learn to use quantum mechanics in order to be able to describe, understand and control things in the atomic world. For the chemists working in synthesis of organic or inorganic compounds quantum mechanics provide the means to understand mechanisms and dynamics processes through which reactions occur, biologists working with DNA can track the processes^[1] in a given atom or group of this huge molecule by attaching a fluorophore to the group or atom that they want to study, then the fluorescence of the attached group can provide details of the dynamics in one section of the molecule. In the area of electronics and material science is worth to mention that a considerable number of new opto-electronic devices, semiconductor transistors and lasers will operate based on the laws of quantum mechanics. As new technology is being developed in these areas, the new devices will considerable shrink in size to the point that it is predicted that for the year to 2030 the cell size of random access memory devices will be less than the size of an atom.^[2] This implies that a radical change in the science curriculum need to take place in order to prepare science students with a background in quantum mechanics that will allow them to compete in the job market and to be able to contribute in the new developments of the science and technology of the future. This course is just a first attempt to provide the science students with a considerable background in the fundamental principles of quantum mechanics and some of its applications.

2.2      Prerequisites:

CHEM 313 (MATH 241 and MATH 242 and PHYS 125 and PHYS 125L and PHYS 126 and PHYS

126L may be taken concurrently)

• DISABLED STUDENT SERVICES:

In accordance with Section 504 of the 1973 Rehabilitation Act and the Americans with Disabilities

Act (ACA) of 1990, if you have a disability or think you have a disability to please contact the Center for Personal Development in the Spaulding Building, Room 155 (1st Floor); 910-672-1203.

• COVID-19 Update:

https://www.uncfsu.edu/covid-19-update

To stay updated, please visit the FSU COVID-19 webpage and these other helpful links:

https://covid19.ncdhhs.gov/about-covid-19/latest-updates

5        TEXTBOOK

Thomas Engel and Philip Reid, Physical Chemistry, 3rd Edition, Pearson, 2013.

6               STUDENT LEARNING OUTCOMES:

The course will allow students to learn the basic ideas of quantum mechanics as applied to chemistry, to develop critical skills for using mathematical models, theories and to understand their limitations and range of applicability, to develop critical thinking skills that will allow to understand how chemistry operates at microscopic level, and to develop logical thinking patterns that will allow students to understand physical models in mathematical form. More specific with the completion of this course students will be able to understand and learn :

1. the experiments that illustrate the failures of classical physics.
2. the postulates of quantum mechanics and their implications in chemistry.
3. The Schr¨odinger wave equation and its solution for physical systems relevant to chemistry.
4. The quantum mechanics of translational, vibrational and rotational motion.
5. The atomic, molecular orbitals, probability distributions and their relevance to atomic, molecular structure and chemical bonding.
6. The molecular basis of thermodynamics.
7. The fundamentals to be prepared to take advanced, senior-level and graduate courses in chemistry, biochemistry and physics.

7     COURSE REQUIREMENTS AND EVALUATION CRITERIA:

7.1            HOMEWORK POLICY

1. Homework will be given during Friday class and should be completed in approximately two weeks and submitted on Friday by 5:00 PM. You can turn in your homework during class or bring it to my office.
2. Homework problems should be neatly written to make sure that the instructor understands your solutions (not credit will be given for confusing, unreadable work). I advise you to work out your solution first; then do all the necessary editing as you do when you write a paper. This process will allow you to eliminate any errors and to deliver a more professional work.
3. Each time that you submit the homework make sure that you write your name, date and problem set number or chapter number.
4. Homework turned in late will be graded at a rate of 10 % per day late (you will lose 10 points per day late)
5. The problem sets will be graded according to the following scale: satisfactory effort (100%), need improvement (50%) and unsatisfactory effort (0 %).
6. Questions about homework or questions related to grading will be discussed during office hours. If you cannot see the instructor at the office hours cited above, you can email or call to make an appointment that suit your schedule.

7.2         GRADES

This course will be graded on a maximum of 100 points distributed as follows:    Your course grade

Points

                                                                               Three hour Exams                      45 Points

                                                                                       Final Exam                             25 Points

Homework, Projects and Extra credits 30 Points 100 Points

Percentile Points	Letter Grade
92 - 100%	A
83 - 91%	B
73 - 82%	C
64 - 72%	D
63 or less %	F

will be determined using the total number of points that you have accumulated during the semester.

7.3                    REVISION OF GRADES STUDENTS RESPONSIBILITIES

Absences from class will be handled following strictly the University policy. Absences of more than 10 % of the total contact hours the course meets during the semester, which is approximately seven (7) total hours of unexcused absences will fall in the category of ’EXCESSIVE ABSENCES-EA’. As indicated in the new guidelines, ’WN’ grade has been eliminated and it is the STUDENT’S RESPONSIBILITY TO WITHDRAW HIMSELF OR HERSELF FROM THE CLASS. Please, check the ’Revision of Grades-Student Responsibilities’ at:

www.uncfsu.edu/fsuretension/policiesprocedures.htm. I X GRADE (NO SHOW): will be assigned to any student on the roster that did not attend during the first week of classes or, in on line classes, did not interact with class website during the first week of classes. Since X grade is not a final grade, it can be removed if the student begins attending class.

I EA GRADE (EXCESSIVE ABSENCES): will be assigned to students whose absences exceed 10 % of class contact hours. After the grade has been assigned the student will be warranted, for he or she to take the corrective action.

NEW FINAL GRADE:

I FN (FAILURE DUE TO NON-ATTENDANCE ) Final grade for students who are on class roster, but never attend the class. An FN grades is equivalent to an F grade in the calculation of the GPA.

8                STUDENT BEHAVIORAL EXPECTATIONS

1. Students are expected to arrive to class on time, remain in class until dismissed by the instructor, and refrain from preparing to leave class until it is dismissed.
2. Students should avoid passing notes or carrying on private conversations while class is being conducted.
3. Students should avoid the use profanity in the classroom.
4. Any form of cheating is considered an academic dishonesty or misconduct and will be punished. For information about disciplinary measures and university policies for academic misconduct, read the Fayetteville State University Student Handbook.
5. Students should avoid the use of cell phones during exams and class time, this affects the concentration and distract your peers.
6. The use of programmable calculators is strictly forbidden during exams and quizzes, try to bring a simple no programmable calculator if you need one during the exam. Avoid the use of cell phones during the exam and class time, this affects the concentration and distract your peers.
7. The inappropriate use of texting, making calls, taking pictures, etc with cell phones during tests and quizzes is absolutely forbidden and will be punished accordingly if cheating is suspected and proof.

9 CONSEQUENCES FOR FAILING TO MEET BEHAVIORAL EXPECTATIONS

With first time violation of one of the rules above, he or she will be warned privately by the instructor after or before next class. Second time violations will be punished by deducting as many as twenty points from the student’s next exam grade. With third time violations, the student will be reported to the Dean of Students for disciplinary action according to the FSU Code of Student

Conduct.[8]

10               ACADEMIC SUPPORT RESOURCES

The instructor will try to make available any additional material such as hand outs and homework that will be required for the proper instruction of students through blackboard (http://blackboard.uncfsu.ed and the instructor web site (http://faculty.uncfsu.edu/jcastill/). Computational Projects: http://nlte.nist.g bin/MCHF/download.pl. NIST Chemistry WebBook, NIST Standard Reference Database Number 69 http://webbook.nist.gov/chemistry

11          COURSE OUTLINE

I. Introduction to Quantum Theory A.    Historical perspective B.    Failure of classical mechanics 1.Blackbody radiation 2.The photoelectric effect 3.The Compton scattering 4.Wave properties of particles 5.the Bohr model C.     The development of quantum theory 1.The Schro¨dinger equation 2.The Born Interpretation of the wavefunction 3.Mathematical behavior of the wavefunction 4.The Heisenberg Uncertainty Principle 5.Operators and observables 6.Expectation values 7.Superposition of states 8.The postulates of quantum mechanics	Chap.12, 13, 14
II. Application of Quantum Theory A.    The free particle - translational motion B.    The particle in a box C.     Barrier penetration D.    The harmonic oscillator - vibrational motion E.     Motion of a particle on a circle-rotation in a plane 1. Quantum Theory treatment 2.The angular momentum operator LZ F. Rotation on a sphere 1.Orbital angular momentum 2.Spin angular momentum Exam#1 Feb. 3rd week	Chap.15, 18
III. Atomic Structure and Spectra	Chap.20, 21, 22

1. Hydrogenic atoms
2. Quantum numbers, degeneracy, and energy levels
3. Hydrogenic atom wave functions
4. Multi-electron atoms
5. 2-electron problem

2.The self-consistent field method

3. Electron configurations
4. Spin-orbit interaction
5. Total angular momentum
6. Term symbols for atoms

Mid-Term Exam#2 March 4rd week

IV. Molecular structure A.     The H+2 molecule 1.Preliminary considerations 2.The Schro¨dinger equation for H+2 3.Molecular orbital descriptions for H+2 B.     The variation method C.     Molecular orbitals for homonuclear diatomic molecules D.    Term symbols for diatomic molecules E.     Heteronuclear diatomic molecules F.     Valence bond method G.     Polyatomic molecules 1.The H2O molecule 2.The CO2 molecule H.    Delocalized π bonding and the Hu¨ckel approximation I.       Computational chemistry	Chap. 23,24
V. Molecular Spectroscopy A.     Energy of molecules B.     Transition probabilities and selection rules C.     Pure rotational spectra D.    Rotational Raman spectra E.     Molecular vibrations F.     Vibration-rotation spectra G.     Electronic transitions 1.The Franck-Condon principle 2.Fluorescence and phosphorescence 3.Lasers Exam#3 April. Last week	Chap. 19, 25
VI. Statistical Thermodynamics A.     The distribution of molecular states B.     The molecular partition function C.     Translational partition function D.    Rotational partition function E.     Vibrational partition function F.     Electronic partition function G.     The total partition function	Chap. 32

1. Internal Energy and Entropy
2. The canonical partition function
3. Relationship between the molecular and canonical partition functions
4. Other thermodynamic functions Final Exam May 2^ndweek

.

12            TEACHING STRATEGIES

For this course, the basic concepts will be discussed and illustrated with examples and demonstrations, movies, etc whenever possible. Lectures will be delivered using standard blackboard and power point presentations (available through http://blackboard.uncfsu.edu/). I strongly encouraged students to read the checklist of key ideas at the end of each chapter in the textbook each time that a new chapter will be started. Students are also encourage to take notes, to ask questions and to participate in class discussions.

13         BIBLIOGRAPHY

1. Peter Atkins and Julio de Paula, Physical Chemistry, 8th Ed., W. H. Freeman and Company,

2006.

2. Engel E. and Hehre W., Quantum Chemistry and Spectroscopy, Pearson Education, Inc. San Francisco 2006.
3. David W. Ball, Physical Chemistry, Thomson Learning Inc, 2003
4. Atkins, P.; dePaula, J. Explorations in Physical Chemistry: A Resource for Users of Mathcad;
5. H. Freeman: New York, 2002.
6. Noggle, J. H. Physical Chemistry, 3rd Ed, Harpper Collins College Publishers, New York, NY.,1996.
7. Schwenz, R. W.; Moore, R. J. Physical Chemistry: Developing a Dynamic Curriculum; AmericanChemical Society: Washington DC, 1993.
8. Pauling , L. and E. B. Wilson, Introduction to Quantum Mechanics, New York: McGraw-Hill, 1935.

14             HOMEWORK ASSIGNMENT

TOPIC	CHAP.	ASSIGNED PROBLEMS
From Classical to Quantum mechanics	12	Q12.3, Q12.5, Q12.9, Q12.10, Q12.13, Q12.15,Q12.16
The Schro¨dinger Equation	13	Q13.3, Q13.9, Q13.12, Q13.13, Q13.16,Q13.18, Q13.19,Q13.20
	13,14	Math Review Homework
The quantum Mechanical postulates	14	Q14.3,Q14.5,Q14.6,Q14.10,P14.1, P14.6, P14.9, P14.11,P14.12, P14.14
Particle in a box ***EXAM I Feb. 4th week ****	15	Q15.3,Q15.4,Q15.11,Q15.16,Q15.19, Q15.20, P15.4, P15.7, P15.8, P15.9,P15.13
The Quantum Mechanical Model for Vibration	18	Q18.2,Q18.3,Q18.7,Q18.12, Q18.13, Q18.15,Q18.18, Q18.201
Vibration-Rotation; Extra credit ***EXAM II March 4th week ****	19	Q19.1,Q19.7, Q19.10, Q19.17, Q19.18, Q19.20, P19.2,P19.5, P19.12, P19.14
The Hydrogen Atom	20	Q20.2,Q20.4, Q20.9, Q20.11, Q20.12, Q20.16,Q20.17, Q20.19
Many-Electron Atoms	21	Q21.4, Q21.6, Q21.10, Q21.11, Q21.12,Q21.14, Q21.15, Q21.20,
Quantum States for Many-Electron Atoms ***EXAM III April 4th week****	22	Q22.1,Q22.2, Q22.4, Q22.8, Q22.9, Q22.10
The Chemical Bond in Diatomic Molecules	23	Q23.5, Q23.7, Q23.17, Q23.18, Q23.19, Q23.23, Q23.25, Q23.26
Molecular Structure for Polyatomic Molecules	24	Q24.2,Q24.6,Q24.9, Q24.14,P24.18,P24.23,P24.24,P24.25 Molecular Computational Project
Statistical Thermodynamics	32	TBA

***FINAL EXAM May 2^nd week****

The text book problems assigned above are identified by the key words below:

Q: discussions questions

P: problems

 

[1] S. Weiss, Science 283,1676 (1999)

[2] A. F. V. Levi, Applied Quantum Mechanics, Cambridge University Press, Cambridge 2003.