Module: Computational & Inorganic Chemistry

Latest Module Specifications

Current Academic Year 2025 - 2026

Module Title	Computational & Inorganic Chemistry
Module Code	CHM1028 (ITS: CS308)
Faculty	Science & Health	School	Chemical Sciences
NFQ level	8	Credit Rating	5

Description

To develop an understanding of the fundamental principles of quantum mechanics and quantum chemistry and their application to chemical problems. To introduce students to a range of computational approaches for studying chemical systems. To apply theory so as to understand the spectra of atomic and molecular species. To develop a detailed understanding of coordination chemistry using ligand field, crystal field, and molecular orbital theory. To apply this theory to understand the bonding, physicochemical, and excited state properties of coordination compounds.

Learning Outcomes

1. 1D649F8F-063A-0001-2DC1-27B018BC95A0
2. Application of the basic principles of quantum mechanics to model systems.
3.
4.
5. 1
6. 1D649F8F-08F9-0001-D129-3410A54E9900
7. Understand the basic principles of quantum-chemical calculations, using both wavefunction and density-functional methods.
8.
9.
10. 2
11. 1E14B0FE-D777-0001-78A7-155084F11DB9
12. Understand the core concepts of molecular-mechanics style modelling approaches, and identify their strengths and weaknesses relative to quantum-chemical calculations.
13.
14.
15. 3
16. 1E14B100-CB2E-0001-B566-143662402D30
17. To gain a deeper understanding of ligand field and crystal field theory and their limitations.
18.
19.
20. 4
21. 1D649F8F-0B83-0001-9BC8-1B2D16D51A3A
22. Understand the electronic spectra of atoms and coordination compounds using a combination of ligand filed and quantum chemical approaches.
23.
24.
25. 5
26. 1E14B100-9EB8-0001-7880-C7FCC1A81C78
27. To construct correlation diagrams and apply charge-transfer and selection rules to electronic spectroscopy.
28.
29.
30. 6

*Type*	*Hours*	*Description*
Workload	Full time hours per semester
Lecture	36	No Description
Independent Study	89	No Description
Total Workload: 125

Section Breakdown
CRN	20183	Part of Term	Semester 2
Coursework	100%	Examination Weight	0%
Grade Scale	40PASS	Pass Both Elements	N
Resit Category	RC1	Best Mark	N
Module Co-ordinator	Andrew Kellett	Module Teacher	Mary Pryce

Type	Description	% of total	Assessment Date
Assessment Breakdown
Written Exam	Written assessment covering both computational and physical inorganic chemistry	100%	Week 8

Reassessment Requirement Type
Resit arrangements are explained by the following categories; RC1: A resit is available for both^* components of the module. RC2: No resit is available for a 100% coursework module. RC3: No resit is available for the coursework component where there is a coursework and summative examination element. ^* ‘Both’ is used in the context of the module having a coursework/summative examination split; where the module is 100% coursework, there will also be a resit of the assessment

Pre-requisite	None
Co-requisite	None
Compatibles	None
Incompatibles	None

All module information is indicative and subject to change. For further information,students are advised to refer to the University's Marks and Standards and Programme Specific Regulations at: http://www.dcu.ie/registry/examinations/index.shtml

Indicative Content and Learning Activities

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Indicative Reading List

Books:

Jeremy Harvey: 2018, Computational Chemistry, Oxford University Press, Oxford, 9780198755500
David O Hayward: 2002, Quantum Mechanics for Chemists, Royal Society of Chemistry, 9780854046072
Weller, Overton, Rourke, Armstrong: 2018, Inorganic Chemistry, Oxford University Press, UK, 9780198768
P. W. Atkins: 0, Physical Chemistry, Oxford University Press, Oxford,
F. E. Cotton and G. Wilkinson: 0, Inorganic Chemistry, Wiley,
Sakurai and Napolitano: 2018, Modern Quantum Mechanics, Cambridge University Press, 9781108499996
Miessler, Fischer, Tarr: 0, Inorganic Chemistry, Pearson, 9780321917799

Articles:
None

Other Resources

None