CHEM30060 Quantum Mechanics and Molecular Spectroscopy

Academic Year 2021/2022

This module aims to provide students with a critical understanding of the use of quantum mechanics in measuring and describing the nature of molecules.

We will investigate the rotational, vibrational and electronic spectroscopy of molecules examining how changes in the energy, structure and motion of molecules affect their spectroscopic properties. Conversely, careful analysis of molecular spectra will be shown to be an important way by which one may obtain critical information about the nature of molecules such as their electronic structure, the strengths, lengths and angles of their bonds, and their dipole moments.

We will also develop an understanding of the mathematical formulation of molecular quantum mechanics. This part will consider the origin of the strengths, numbers, and three-dimensional arrangement of chemical bonds between atoms. The electronic structure of molecules will be specifically analyzed in terms of two quantum mechanical theories, namely, valence bond theory and molecular orbital theory.

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Curricular information is subject to change

Learning Outcomes:

By the end of this module it is to be expected that the students will have acquired an understanding of the following concepts and principles and that they will be able to:

Part 1
• Understand the use of the Born-Oppenheimer approximation in the estimation of the molecular potential energy curve
• Understand the general features of molecular spectroscopy including experimental measurement techniques and the nature and impact of selection rules and transition moments
Part 2
• Understand pure rotation spectra of molecules
• Describe molecular moments of inertia, rotational energy levels and rotational transitions
Part 3
• Understand the vibrations of diatomic molecules
• Describe the types of molecular vibrations, and the nature and impact of selection rules and anharmonicity on vibrational spectra
• Describe the vibrations of polyatomic molecules in terms of normal modes
• Describe the infrared absorption spectra of polyatomic molecules
Part 4
• Describe the property of electron spin
• Describe the structure of many-electron atoms in terms of the orbital approximation
• Describe the Pauli principle and its implications for Hund’s rules, the nature of singlet and triplet states, and, as an illustrative example, for He atom spectroscopy
Part 5
• Understand the characteristics of electronic transitions
• Describe the electronic spectra of diatomic molecules
Part 6a
• Describe the electronic structure of homonuclear diatomic molecules in terms of σ bonds and π bonds using the valence bond theory
• Describe the electronic structure of polyatomic molecules in terms of promotion and hybridization using the valence bond theory
Part 6b
• Describe the electronic structure of diatomic molecules in terms of the linear combination of atomic orbitals using the molecular orbital theory
• Understand the emergence of bonding orbitals, anti-bonding orbitals, σ orbitals, and π orbitals in the context of the molecular orbital theory
• Understand the role of polar bonds, electronegativity, and the variation principle in describing the electronic structure of selected heteronuclear diatomic molecules
• Describe the electronic structure of polyatomic systems in the Hückel approximation

Indicative Module Content:

See above for Parts 1 to 6.

Student Effort Hours: 
Student Effort Type Hours
Lectures

24

Practical

30

Autonomous Student Learning

60

Total

114

Approaches to Teaching and Learning:
lectures
lab work
enquiry & problem-based learning
reflective learning 
Requirements, Exclusions and Recommendations
Learning Requirements:

CHEM20120 Physical Chemistry (Level 2) of Atoms and Molecules or equivalent


Module Requisites and Incompatibles
Not applicable to this module.
 
Assessment Strategy  
Description Timing Open Book Exam Component Scale Must Pass Component % of Final Grade
Examination: Written examination 2 hour End of Trimester Exam No Standard conversion grade scale 40% Yes

60

Continuous Assessment: Continuous assessment during semester Varies over the Trimester n/a Standard conversion grade scale 40% No

10

Lab Report: Continuous assessment of laboratory work Varies over the Trimester n/a Standard conversion grade scale 40% Yes

30


Carry forward of passed components
Yes
 
Resit In Terminal Exam
Spring Yes - 2 Hour
Please see Student Jargon Buster for more information about remediation types and timing. 
Feedback Strategy/Strategies

• Group/class feedback, post-assessment

How will my Feedback be Delivered?

There will be four assignments based on problem solving with a particular emphasis on numerical skills development Lecturer will provide in-person tutorials to describe aim of each question, relevance to lecture material, approach to solution, and worked solution Assignment questions will bridge between the in-class lecture material, the learning outcomes, and the end-of-trimester exam

Name Role
Mr Hans Eckhardt Tutor
Chenxi Hao Tutor
Clara Zehe Tutor
Timetabling information is displayed only for guidance purposes, relates to the current Academic Year only and is subject to change.
 
Autumn
     
Lecture Offering 1 Week(s) - Autumn: All Weeks Mon 12:00 - 12:50
Lecture Offering 1 Week(s) - Autumn: All Weeks Wed 11:00 - 11:50
Laboratory Offering 1 Week(s) - 7, 8 Tues 11:00 - 13:50
Laboratory Offering 2 Week(s) - 8, 9 Tues 11:00 - 13:50
Laboratory Offering 3 Week(s) - 5, 6 Tues 11:00 - 13:50
Laboratory Offering 4 Week(s) - 8, 9 Tues 15:00 - 17:50
Laboratory Offering 7 Week(s) - 7, 8 Thurs 11:00 - 13:50
Laboratory Offering 8 Week(s) - 8, 9 Thurs 11:00 - 13:50
Laboratory Offering 9 Week(s) - 7, 8 Thurs 15:00 - 17:50
Autumn