B.Tech Chemical Science and Technology 

 

CH 332                Computational Chemistry                     (3-0-0-6)

 

Syllabus: Computer programming in FORTRAN; Locating roots of equations; Numerical differentiation and integration; Systems of linear equations; Eigen value and eigenvector problems; Ordinary and partial differential equations: Euler, Runge-Kutta and finite difference methods; Solution to initial and boundary value problems;   Problems on chemical kinetics; Solution of Newton’s equation of motion; Solution of time-dependent Schrodinger equation for simple potentials. Approaches to solve the time-independent Schrodinger’s equation, Use of standard available softwares to perform simple quantum chemical calculations.

 

Text Books:

  1. S. J. Chapman, Fortran 90/95 for Scientists and Engineers, 2nd Ed., McGraw-Hill, 2003.
  2. S. C. Chapra and P. Canale, Numerical Methods for Engineers 4th Ed., Tata McGraw -Hill, 2002.
  3. P. W. Atkins and R. S. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford University Press, 2010.

 

References:

  1. Numerical Recipes in FORTRAN/C by W. H. Press , S. A. Teukolsky, W. T. Vetterling and B. P. Flannery, Cambridge University Press, 2nd edition, 1996.
  2. J. M. Thijssen, Computational Physics, 2nd Ed. Cambridge Uni. , 2007.
  3. F. Jensen, Introduction to Computational Chemistry, 3rd edition, Wiley, 2017