Module CHEM3151: COMPUTATIONAL CHEMICAL PHYSICS

Department: Chemistry

CHEM3151: COMPUTATIONAL CHEMICAL PHYSICS

Prerequisites

• • Core Chemistry 1 (CHEM1078) AND EITHER Mathematical and Experimental Tools required in Chemistry (CHEM1111) OR Single Mathematics A (MATH1561) OR [Calculus 1 (MATH1061) AND Linear Algebra 1 (MATH1071)].

Corequisites

• Chemical Physics 3 (CHEM3411) AND Molecules and their Interactions (CHEM3137).

Excluded Combination of Modules

• This module may not be taken in any combination with Computational Chemistry (CHEM2061). This module may not be taken in the same year of study as Biological Chemistry (CHEM2051) OR Advanced Computational Chemistry (CHEM3071).

Aims

• To develop an understanding of the main areas of computational chemistry during level 3 of a Natural Sciences degree.
• To provide practical experience in using computational methods to study molecules.
• To develop an understanding of important concepts in theoretical chemistry.

Content

• Force fields and simulation.
• Potential energy surfaces and molecular mechanics.
• Energy minimisation.
• Molecular dynamics calculations.
• Definition of the wave function.
• The uncertainty principle.
• Approximate methods: basis set expansions and the secular equations.
• Electronic structure theory: Hartree-Fock equations.
• Semi-Empirical methods.
• Correlated methods.
• Practical computing.
• Literature appreciation.

Learning Outcomes

• Explain the basic concepts of molecular force fields.
• Explain the basic concepts of quantum mechanics and be able to apply these concepts to simple chemical problems.
• Explain the basic ideas of ab initio electronic structure theory.
• Understand the strengths and limitations of each technique studied.
• Describe and critically analyse the topic of their literature perspective at an advanced level

• Demonstrate a working knowledge of a range of important computational chemistry packages and be able to apply this knowledge to tackle real chemical problems.
• Produce a short scholarly and critical review of a very narrow area of relevant literature

• Group working and written communication, encouraged and developed through workshops and practical computing.
• Problem-solving developed through workshops.
• Application of number, acquired through the calculations required in all components of this module.
• Enhanced skills in chemical information retrieval, scientific writing, editing and proofreading and discussion of scientific results.

Modes of Teaching, Learning and Assessment and how these contribute to the learning outcomes of the module

• Lectures are used to convey concepts, demonstrate what is required to be learned and to illustrate the application of theory to practical examples. When appropriate, lectures will be supported by written on-line material, or by information and relevant links on Blackboard Learn Ultra.
• Private study should be used by students to develop their subject-specific knowledge and self-motivation, through reading textbooks and literature. Students will be able to obtain further help in their studies by approaching their lecturers, either after lectures or at other mutually convenient times.
• Workshops are where groups of students consider problems and explore common shared difficulties. Problem exercises provide students the chance to develop their theoretical understanding and problem-solving skills. This ensures that students have understood the work and can apply it to real life situations. These are formatively assessed.
• Student performance will be assessed through examinations. Examinations test students' ability to work under pressure under timed conditions, to prepare for examinations and direct their own programme of revision and learning and develop key time management skills. The examination will provide the means for students to demonstrate the acquisition of subject knowledge and the development of their problem-solving skills.
• Computer classes give students the opportunity to learn to use off the shelf computer packages and those specific to chemists. They are continuously assessed so that the student can learn from one session to the next.
• The literature appreciation (up to 1000 words) is a critical appreciation of a group of related scientific articles in the area of computational chemistry and will be supported by meetings with a supervisor.

Teaching Methods and Learning Hours

Summative Assessment

Formative Assessment:

Set work in preparation for workshops.

■ Attendance at all activities marked with this symbol will be monitored. Students who fail to attend these activities, or to complete the summative or formative assessment specified above, will be subject to the procedures defined in the University's General Regulation V, and may be required to leave the University