Chemistry Project Work - Analytical And Computational Chemistry, For B.Sc Student

Analytical and Computational Chemistry

( Theoretical Study of Few Molecules)

Highlights :

• Introduction

            ■ Definition 

            ■ Necessity of Computational Chemiatry

            ■ History

            ■ Different method of calculation

            ■ DFT (Different Functional Theory)

            ■ Basic Sets

            ■ STO

• Study of BF3
• Study of C2H2
• Study of C2H4
• Study of C6H6
• Study of H2O
• Study of CH4
• Study of CH3-
• Study of CH3+
• Study of NH3
• Discussion
• Reference

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OVERVIEW OF THE PROJECT

(You may download full pdf of this project from the above link)

INTRODUCTIONDefinition: 

Computational Chemistry is the branch of computational chemistry that uses the principles of computer 

science to solve many chemical problems. It is based on 

1. Physical background theory (Classical and Quantum physics).

2. Mathematical numerical algorithm (optimization, linear algebra, iteration procedures, numerical integration etc)

3. Computer software and hardware

4. Chemical knowledge and intuition for understanding and interpretation of computational resultsVery few aspects of chemistry can be computed exactly, but almost all aspects of chemistry have been described in computational scheme. The biggest mistake that a computational chemist can make is to..............

Necessity of Computational Chemistry:

Computational chemistry has become very useful to investigate for those materials which are too expensive to buy or difficult to obtain. It helps chemists to predict before running the actual experiments so that they can be better prepared for making observations.Using the chemistry software following particulars can be performed –...............

History:

The first theoretical calculations in chemistry were those of Heitler and Fritz London in 1927. The books that were influential in the early development of computational quantum chemistry include Linus Pauling and E.Bright Wilson’s 1935 Introduction to Quantum Mechanics with Applications to Chemistry, Erying,Walter and Kimbali’s 1944, Quantum Chemistry, Heitler’s 1945 Elementary Wave Mechanics with Applications to Quantum Chemistry and later Coulkson’s 19.................

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Different methods of Theoretical Calculations:

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Discussion:

By observing the above data those obtained from computational methods and comparing with the values that provided by literature, the following conclusions can be drawn-

1. DFT always gives lowest energy for all the molecules. So we may conclude that structure of molecule obtained from DFT is more stable than those obtained from other methods.

2. It is found that in case of most of molecules (studied above), values of bond length obtained from four methods are close to the standard one. In case of C2H4, all the methods give quite good results for C=C bond. However, DFT gives the closest value to the standard value. It is also found that in case of C2H2, H2O molecules, DFT gives highest accurate values of bond lengths than other methods......

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References:

1. Computational Chemistry using PC, 3rd Edition, Donald W. Rogers.

2. Essentials of Computational Chemistry 2nd Edition Theories and Models”-Christopher Crammer

3. “Introduction to Computational Chemistry”-Frank Jensen

https://en.m.wikipedia.org

4. Theory and application in computational chemistry: The first decade of the second millennium, pavia,

Italy.

5. Quantum chemistry, Ira N Levine.