MCH-206: Computational Methods in Chemistry Syllabus M.Sc.(CHEMISTRY) 2nd-II Sem Syllabus for DAVV Indore Affiliated Institutions

DEVI AHILYA VISHWAVIDYALAYA, DAVV INDORE Syllabus

M.Sc. (CHEMISTRY) Second-2nd- II Semester Curriculum/ Syllabus

MCH-206: Computational Methods in Chemistry Syllabus

(This is a theory cum-laboratory course with more emphasis on laboratory work). 

Unit-I : Introduction to computers and Computing

Basic structure and functioning of computer with a PC as illustrative example. Operating systems with DOS as an example Introduction to UNIX and WINDOWS.

Unit-II : Computer Programming in FORTRAN/C/BASIC

(the language features are listed here with reference to FORTRAN. The instructor may choose another language such as BASIC or C the features may be replaced appropriately). Constants and variables. Operations and symbols Expressions. Arithmetic assignment statement. Input and output Format statement. Termination statements. Branching statements as IF or GO TO statement. LOGICAL variables. Double precession variables. Subscripted variables and DIMENSION. DO statement FUNCTION AND SUBROUTINE. COMMON and DATA statement

Unit-III : Programming in Chemistry

Developing of small computer codes (FORTRAN/C/BASIC) involving simple formulae in Chemistry, such as Van der Waals equation. Chemical kinetics (determination of Rate constant) Radioactive decay (Half Life and Average Life). Determination Normality, Molarity nd Molality of solutions. Evaluation Electronegativity of atom and Lattice Energy from experimental

determination of molecular weight and percentage of element organic compounds using data from experimental metal representation of molecules in terms of elementary structural features such as bond lengths, bodn angles, dihedral angles, etc.

Unit-IV : Use of Computer programmes

Operation of PC. Data Processing. Running of standard Programs and Packages such as MS WORD, MS EXCEL special emphasis on calculations and chart formations. X-Y plot. Use of Programs Chemcraft, Molden and PovRey.

Book Suggested :

• Fundamentals of Computer : V. Rajaraman (Prentice Hall)
• Computers in Chemistry : K.V. Raman (Tata Mc Graw Hill)
• Computer Programming in FORTRAN IV-V Rajaraman (Prentice Hall)