Course Details
Subject {L-T-P / C} : CY4704 : Mathematical and Computational Methods in Chemistry { 1-0-2 / 2}
Subject Nature : Practical
Coordinator : Prof. Madhurima Jana
Syllabus
Mathematics for chemistry: Fundamental theorem of calculus, series and limits, Euler’s formula, ODEs, Fourier transforms, operators, functions of several variables, matrix eigenvalue problem, vector space, probability, correlations. Basic understanding of computational chemistry, use of Linux operating system. Numerical computing using scientific language: Elements of Fortran programming, constants, variables and operators, control statements, I/O operations, functions, loops, DATA statements, arrays, sub programs, DATA files. Roots of equations, truncation and round off errors, interpolation, differentiation and integration, linear equations, matrix operations, regression analysis and least square fit. Applications to chemistry: statistical thermodynamics, chemical kinetics, calculation of energies associated to molecular systems, curve fitting. Use of software packages: visualization and plotting, semi-empirical methods.
Course Objectives
- This course will explain direct use of numerical methods in chemistry and compare those results with the available experimental data.
Course Outcomes
The computer experiments will demonstrate a working knowledge of a range of additional computational chemistry packages. Students will be able to apply this knowledge to tackle chemical problems.
Essential Reading
- Donald A. McQuarrie and John D. Simon, Physical Chemistry: A molecular approach, University Science Books, 1997.
- S. J. Chapman, Fortran 90/95 for Scientists and Engineers, 2nd Eds, McGraw-Hill, 2003.
Supplementary Reading
- William. H. Press,, Numerical recipes: the art of scientific computing, 2nd Edition,, Cambridge University Press, 1992.
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