FACULTY OF SCIENCE

SCHOOL OF CHEMISTRY

CHEM3011

Physical Chemistry: Materials, Structure & Function

SESSION 1, 2018

1

Table of Contents

Information for staff........................................................................... Error! Bookmark not defined. 1. Information about the Course ......................................................................................................... 2

2. Staff Involved in the Course ............................................................................................................ 2

3. Course Details ................................................................................................................................... 3 4. Rationale and Strategies Underpinning the Course .................................................................... 5

5. Course Schedule ............................................................................................................................. 6 6. Assessment Tasks and Feedback ................................................................................................. 7

7. Additional Resources and Support ............................................................................................... 8 8. Required Equipment, Training and Enabling Skills ..................................................................... 8

9. Course Evaluation and Development ............................................................................................ 9 10. Administration Matters ................................................................................................................. 10 UNSW Academic Honesty and Plagiarism ..................................................................................... 11

2

Faculty of Science - Course Outline

1. Information about the Course NB: Some of this information is available on the UNSW Virtual Handbook1

Year of Delivery 2018

Course Code CHEM3011

Course Name Physical Chemistry: Materials, Structure & Function

Academic Unit School of Chemistry

Level of Course 3rd UG

Units of Credit 6 UOC

Session(s) Offered S1

Assumed Knowledge, Prerequisites or Co-requisites

Prerequisite: CHEM2011 or PHYS2040, 6 units of credit in Level 1 Physics, at least 6 UoC of level 1 MATH (MATH1131 and/or MATH1231; MATH1141 and/or MATH1241)

Hours per Week 6

Number of Weeks 12

Commencement Date February, 2018

Summary of Course Structure (for details see 'Course Schedule') Component HPW Time Day Location e.g. Lectures 3

Lecture 1 1:00-2:00 pm Monday TETB LG03

Lecture 2 4:00-5:00 pm Tuesday TETB LG05

Lecture 3 11:00 am - 12:00 pm Thursday TETB LG07

Laboratory 3*

Lab 9:00 am - 12:00 pm Friday F10NA: 162

1:00 - 4:00 pm Friday F10NA: 162

*N.B. there are EIGHT three hour lab classes operating on a roster basis during weeks 2 to 13

Tutorials As set by lecturer

Other activities, e.g., field trips

TOTAL

Special Details • Safety glasses, enclosed footwear and laboratory coats required for laboratory classes

2. Staff Involved in the Course

Staff Role Name Contact Details Consultation Times

Course Convenor A/Prof John Stride

Room 131 Dalton j.stride@unsw.edu.aux 54672

In laboratory

Additional Teaching Staff

Lecturers & Facilitators

A/Prof John Stride

Dr Ron Haines Junming Ho Laura McKemmish

Room 131 Dalton j.stride@unsw.edu.au x 54672 Room 128 Dalton r.haines@unsw.edu.au x 54718 Room 126 Dalton junming.ho@unsw.edu.au x 56435 Room 123 Dalton l.mckemmish@unsw.edu.au x 56430

Tutors & Demonstrators

Jeffrey Black Varun Kundi Damian Goonetilleke Ali Kharazmi Cameron Dover

Dalton Bldg. Dalton Bldg. Hilmer Bldg. Chemical Sciences Bldg. Chemical Sciences Bldg.

Technical & Laboratory Staff

Mr Majid Asnavandi

Chemical Sciences 162A

1 UNSW Virtual Handbook: http://www.handbook.unsw.edu.au/2008/index.html

3

3. Course Details

Course Description2

(Handbook Entry)

“Physical Chemistry: Materials, Structure and Function” builds on the thermodynamics and quantum chemistry in CHEM2011, adding the use of symmetry, computational chemistry and X-ray and neutron scattering, all of which are core to contemporary chemistry research. The application of physical techniques is illustrated by their use in studying the surfaces of solids and liquids, an area dominated by unique phenomena at the nanoscale and an area of intense interdisciplinary research interest.

Course Aims3

The spectroscopic, computational and microscopic techniques described in CHEM3011 are used in most areas of modern chemistry, for example, in the study of atoms and molecules adsorbed on surfaces, the construction of nanodevices, and the development of bio–active molecules. Four main areas are addressed in 3011: • Computational chemistry • Symmetry and Group Theory • Crystallography and Scattering • Advanced quantum chemistry • The fate of excited electronic states The course aims to develop the understanding of the students in these areas and, in the process, prepare them for research activities in these fields. The broad aims of the laboratory program are: (i) to illustrate and reinforce aspects of the lecture program and (ii) to provide students with opportunities to acquire and practice the basic skills of practical physical chemistry: namely collecting, assessing and interpreting various types of data.

Student Learning Outcomes4

On completion of CHEM3011 you should be able to: Describe the application of quantum mechanics to both single electron and multi-electron atoms. To understand the principles behind electronic spectroscopy of atoms. Be able to describe the decay processes of excited electronic states such as fluorescence, phosphorescence, inter–system crossing, radiationless decay and the implications for photochemistry. Be able to describe and contrast the Hartree–Fock, post Hartree-Fock and density functional approaches to accurately calculating molecular properties. Correctly use the language of symmetry, including terms such as: symmetry element, symmetry operation, rotation axis, reflection plane, centre of inversion, improper rotation, point group, class, representation. Identify symmetry elements and operations for molecules and classify molecules into point groups. Predict molecular properties such as polarity and chirality from the molecular point group. Construct representations of point groups based on aspects of a molecule's structure. Identify reducible representations and reduce these. Apply the concepts of symmetry and point groups to molecular vibrations and bonding. Recognise different atomic and ionic arrangements of condensed matter incorporating concepts such as crystal packing, electrons states in solids, the metallic state, insulators and semiconductors. Understand Miller index notation of surfaces and imperfections in atomic and ionic arrangements, defects, impurities and vacancies. Be familiar with neutron and X-ray techniques for the investigation of physical properties. Appreciate the scope of current applications of numerical and computational modeling to complex molecular systems.

Graduate Attributes Developed in this Course5

2 UNSW Virtual Handbook: http://www.handbook.unsw.edu.au/2015/index.html 3 Learning and Teaching Unit: http://www.ltu.unsw.edu.au 4 Learning and Teaching Unit – Learning Outcomes: http://www.ltu.unsw.edu.au/content/course_prog_support/outcomes.cfm?ss=0

4

Science Graduate Attributes5 (maybe replaced

by UNSW, School or professional attributes)

Select the level of

FOCUS 0 = NO FOCUS

1 = MINIMAL 2 = MINOR 3 = MAJOR

Activities / Assessment

Research, inquiry and analytical thinking abilities

3

Laboratory course. Assignments. / Assessment of practical reports and assignments

Capability and motivation for intellectual development

3

Lectures and applied problems discussed in class. / Exam.

Ethical, social and professional understanding

2 Throughout course. / Exam

Communication

2

Write up of practicals and assignments/ Assessment of practical reports and assignments

Teamwork, collaborative and management skills

2 Laboratory course. / Assessment of practical reports.

Information literacy

1 Self study; Laboratory report writing / Report grading, final examination

5 Access the contextualised Science Graduate Attributes and your mapped courses: http://www2.science.unsw.edu.au/guide/slatig/sciga.html (Mapped courses are available at this site)

5

Major Topics (Syllabus Outline)

Quantum Chemistry and electronic structure (6 lectures) Electronic spectroscopy of atoms and molecules Crystallography and Scattering (6 lectures) Arrangements of condensed matter, adsorption of species on to surfaces and neutron and X-ray techniques for their investigation. Symmetry and Group Theory (6 lectures) Symmetry elements, operations, point groups and their application to spectroscopy Spectroscopy and Dynamics of Polyatomic Molecules - Quantum Chemistry (ii) (6 lectures) Electronic spectroscopy of molecules, lasers and applications Ab initio and density functional methods for calculating molecular properties. The development of computational models for a range of systems covering contemporary research in chemistry, from fundamental spectroscopic signatures to chemistry at surfaces, solvent interactions and reaction pathways (12 lectures).

Relationship to Other Courses within the Program

CHEM3011 builds primarily upon the thermodynamics and quantum chemistry in CHEM2011, adding the use of symmetry, computational chemistry and X-ray and neutron scattering, all of which are core to contemporary chemistry research. CHEM3011 complements other third year chemistry courses by providing the theoretical basis on which modern chemistry rests. CHEM3011 also complements other quantum mechanics courses taught in the faculty by providing insight into (i) the particular applications of quantum mechanics in chemistry and (ii) the methods of structure determination at the nanoscale.

4. Rationale and Strategies Underpinning the Course

Teaching Strategies

Lectures deliver the major informational content of the course. Some peripheral content is also delivered through the laboratory classes, however the main aim of the laboratory classes is to reinforce content delivered in lectures and to provide hand-on experience for students in using spectroscopic instrumentation thus engaging students in the learning process and also providing an opportunity for students to interact closely with staff. Assignments throughout the teaching session provide challenging tasks for students and provide an opportunity for students to take some responsibility for their own learning.

Rationale for learning and teaching in this course6,

CHEM3011 is taught as a combination of lectures and laboratory classes with written assignments and laboratory reports assessed throughout the session and a final examination at the end of the teaching session. The practical sessions facilitate contextualising of the student learning experience.

6 LTU – Teaching Philosophy: http://www.ltu.unsw.edu.au/content/teaching_support/teaching_portfolio.cfm?ss=0#putting

6

5. Course Schedule Some of this information is available on the Virtual Handbook7 and the UNSW Timetable8.

Week

Lectures (day), Topics & Lecturers

Tutorials (day), Topics & Lecturers

Practical (day), Topics & Lecturers

Other

Assignment and Submission dates (see also 'Assessment Tasks & Feedback')

Week 1

Electronic states (A/Prof Stride); 3 lectures

The laboratory course requires the student to undertake 8 experiments rostered over eleven weeks in groups of 2 or 3 students. The experiments are:

Flame Spectra

IR spectroscopy

UV spectra of benzene and substituted benzenes

Raman spectroscopy

Computational thermodynamics I

Computational thermodynamics II

Fluorescence & Quenching

Powder diffraction (anatase & rutile)

Laboratory reports are due one week after completion of the experiment,

Week 2

Excited electronic states (A/Prof Stride); 2 lectures; Crystallography and Scattering (A/Prof Stride); 1 lecture

Spectroscopy & scattering assignment

Week 3

Crystallography and Scattering (A/Prof Stride); 3 lectures

Week 4

Crystallography and Scattering (A/Prof Stride); 2 lectures; Symmetry and its Applications in Chemistry (Dr Haines); 1 lecture

Week 5

Symmetry and its Applications in Chemistry (Dr Haines); 3 lectures

Symmetry Assignment

Week 6

Symmetry and its Applications in Chemistry (Dr Haines); 2 lectures

MID-SESSSION EXAM

Week 7

Quantum Chemistry (Dr Haines); 3 lectures

Week 8

Quantum Chemistry (Dr Haines); 3 lectures

Week 9

Foundations of Computational Chemistry methods (Dr McKemmish); 3 lectures

Week 10

Foundations of Computational Chemistry methods (Dr McKemmish); 3 lectures

Week 11

Computational chemistry - modelling of real problems (Dr Ho); 3 lectures

Computational chemistry Assignment

Week 12

Computational chemistry - modelling of real problems (Dr Ho); 3 lectures

*NB: As stated in the UNSW Assessment Policy: ‘one or more tasks should be set, submitted, marked and returned to students by the mid-point of a course, or no later than the end of Week 6 of a

12-week session'

7 UNSW Virtual Handbook: http://www.handbook.unsw.edu.au/2015/index.html 8 UNSW Timetable: http://www.timetable.unsw.edu.au/

7

6. Assessment Tasks and Feedback

Task

Knowledge & abilities assessed

Assessment Criteria

% of total mark

Date of

Feedback

Release

Submission

WHO

WHEN

HOW

8 Practical reports

Understanding of the experiment, execution of the experiment, applications of the concepts of the experiment

The mark awarded for each of the exercises is divided approximately equally between a mark for the experimental work and that for data treatment and the report, Written communication skills, ability to write a technically correct report, correct answers to questions are assessed in the report

30 Report assessor Within 2 weeks of submission

Marks awarded, feed back written on reports, verbal advice

Assignments

Understanding of core course material

Answers to questions given correctly. Discussion shows knowledge and understanding of the course.

20

Mid-session Examination (45 min.)

10

Final Examination (2 hr.)

Understanding of core course material

Answers to questions given correctly. Discussion shows knowledge and understanding of the course.

40

* Insert rows as needed

8

7. Additional Resources and Support

Text Books

Atkins P.W., Physical Chemistry, 11th edition, 2018 (Oxford University Press) or 10th edition

Course Manual

Yes, available at UNSW Bookshop (recommended) or online

Required Readings

Aylward and Findlay, SI Chemical Data, 5th edition, 2002 or 6th edition, 2007 (Wiley) Available in UNSW bookshop

Additional Readings

Silverstein, R.M., Webster, F.X., and Kiemle, D.J., Spectrometric Identification of Organic Compounds, Wiley, 7th ed. (2005) Others will be distributed by individual lecturers

Recommended Internet Sites

Societies

Royal Australian Chemical Institute http://www.raci.org.au/ Students of Chemistry Society (UNSW) http://www.chem.unsw.edu.au/schoolinfo/socs.html

Computer Laboratories or Study Spaces

Laboratory – Chemical Sciences Building 162

Gibson Computer laboratory – Ground floor, Dalton Building

8. Required Equipment, Training and Enabling Skills

Equipment Required

Laboratory coat, safety spectacles, closed shoes

Enabling Skills Training Required to Complete this Course

OH&S briefing Awareness of School plagiarism guidelines

9

9. Course Evaluation and Development

Student feedback is gathered periodically by various means. Such feedback is considered carefully with a view to acting on it constructively wherever possible. This course outline conveys how feedback has helped to shape and develop this course.

Mechanisms of Review

Last Review Date

Comments or Changes Resulting from Reviews

Major Course Review

2010

The content of this course has been updated starting from 2011 as part of a major review of courses offered by the School of Chemistry. The content should suit better the students from different science majors that take the course. Minor revisions have subsequently been made to both lecture material and laboratory exercises.

CATEI9

2015

Review of delivered material & laboratory exercises; make students aware of course outline (always available on Moodle).

Other

e.g. student, industry focus groups You could also include quotes about the course from students and or industry which may assist students in their course selection.

9 Science CATEI procedure: http://www2.science.unsw.edu.au/guide/slatig/catei.html

10

10. Administration Matters

Information about each of the following matters is best presented in a generic School handout or webpage. Reference should be made in every course handout to where the information can be found, and the importance of being familiar with the information.

Expectations of Students

Workload Contact hours are 6 per week, in weeks 1 - 12. The major out-of-class workload is associated with the laboratory program. Pre-laboratory work is expected to take 30 minutes per week and post-laboratory write-up is expected to take 3-4 hours per week.

Assignment Submissions

Laboratory reports should be submitted to the box marked CHEM3011 reports outside the laboratory,Chemical Sciences 162. A cover sheet should be completed and a dated acknowledgement received.

See http://www.chem.unsw.edu.au/coursenotes/CHEM3011/ or blackboard for down-loadable

cover sheet

Occupational Health and Safety10

Information on relevant Occupational Health and Safety policies and expectations both at

UNSW: http://www.hr.unsw.edu.au/ohswc/ohswc_home.html and if there are any school

specific requirements.

Assessment Procedures

Candidates for CHEM3011 must demonstrate a satisfactory performance in both laboratory work and the written examination. A mark of fifty percent is regarded as the minimum acceptable performance in the laboratory. Students who do not attain this mark in their laboratory work may not be awarded a pass in the subject irrespective of their performance in the examination. An attendance of 80% is required at the lab classes to pass the laboratory section, illness notwithstanding. Full details of expectations are given in the introduction to the lab manual and section 6 of this outline.

Equity and Diversity

Those students who have a disability that requires some adjustment in their teaching or learning environment are encouraged to discuss their study needs with the course Convenor prior to, or at the commencement of, their course, or with the Equity Officer (Disability) in the Equity and Diversity Unit (9385 4734 or http://www.studentequity.unsw.edu.au/

http://www.equity.unsw.edu.au/disabil.html). Issues to be discussed may include access to materials, signers or note-takers, the provision of services and additional exam and assessment arrangements. Early notification is essential to enable any necessary adjustments to be made. Information on designing courses and course outlines that take into account the needs of students with disabilities can be found at: www.secretariat.unsw.edu.au/acboardcom/minutes/coe/disabilityguidelines.pdf

Grievance Policy11

School Contact

Faculty Contact

University Contact

Dr Jason Harper Dep. Director of Teaching j.harper@unsw.edu.au Tel: 9385 4692

Dr Chris Tisdell Associate Dean (Education) cct@unsw.edu.au Tel: 9385 8574 or Dr Gavin Edwards Associate Dean (Undergraduate Programs) g.edwards@unsw.edu.au Tel: 9385 6125

Student Conduct and Appeals Officer (SCAO) within the Office of the Pro-Vice- Chancellor (Students) and Registrar. Tel: 02 9385 8515, email: studentcomplaints@unsw.edu. au University Counselling and Psychological Services13

Tel: 9385 5418

10 UNSW Occupational Health and Safety: http://www.hr.unsw.edu.au/ohswc/ohswc_home.html 11 UNSW Grievance Policy: http://www.policy.unsw.edu.au/policy/student_grievance_resolution.pdf

11

UNSW Academic Honesty and Plagiarism

The following information should appear in all course outlines or be available on the web in unaltered form. It is recommended, however, that additional discipline-specific advice and/or material be added to assist students wherever possible. Faculty of Science has information on the website12: What is Plagiarism?

Plagiarism is the presentation of the thoughts or work of another as one’s own. *Examples include:

direct duplication of the thoughts or work of another, including by copying material, ideas or concepts from a book, article, report or other written document (whether published or unpublished), composition, artwork, design, drawing, circuitry, computer program or software, web site, Internet, other electronic resource, or another person’s assignment without appropriate acknowledgement;

paraphrasing another person’s work with very minor changes keeping the meaning, form and/or progress ion of ideas of the original;

piecing together sections of the work of others into a new whole;

presenting an assessment item as independent work when it has been produced in whole or part in collusion with other people, for example, another student or a tutor; and

claiming credit for a proportion a work contributed to a group assessment item that is greater than that actually contributed.†

For the purposes of this policy, submitting an assessment item that has already been submitted for academic credit elsewhere may be considered plagiarism. Knowingly permitting your work to be copied by another student may also be considered to be plagiarism. Note that an assessment item produced in oral, not written, form, or involving live presentation, may similarly contain plagiarised material. The inclusion of the thoughts or work of another with attribution appropriate to the academic discipline does not amount to plagiarism. The Learning Centre website is main repository for resources for staff and students on plagiarism and academic honesty. These resources can be located via: www.lc.unsw.edu.au/plagiarism The Learning Centre also provides substantial educational written materials, workshops, and tutorials to aid students, for example, in:

correct referencing practices;

paraphrasing, summarising, essay writing, and time management;

appropriate use of, and attribution for, a range of materials including text, images, formulae and concepts. Individual assistance is available on request from The Learning Centre. Students are also reminded that careful time management is an important part of study and one of the identified causes of plagiarism is poor time management. Students should allow sufficient time for research, drafting, and the proper referencing of sources in preparing all assessment items. * Based on that proposed to the University of Newcastle by the St James Ethics Centre. Used with kind permission from the University of Newcastle † Adapted with kind permission from the University of Melbourne

12 Faculty of Science – Academic Misconduct: http://www2.science.unsw.edu.au/guide/slatig/acadmisc.html