**Anant Babu Marahatta**

Ph.D. student in chemistry

Tohoku University

Japan

Ph.D. student in chemistry

Tohoku University

Japan

**(Interested fellows are suggested to read the first part [Part 1] of this article before proceeding it).**

In order to assist solving SchrÃ¶dinger equations of the multi electron systems [referred as n body problems], Several Computers / Supercomputers with different mathematical software packages have been developed by applying the results of the theoretical chemistry

**[refer to an article “Computational chemistry” archived herewith].**

By using the solution of the SchrÃ¶dinger equations, these calculating packages generate information such as properties of molecules and simulate the experimental results. For instance, we can calculate:

•

**electronic structure determinations [(i.e. the expected positions of the constituent atoms)]**• dipoles and higher multipole moments

• absolute and relative (interaction) energies

• geometry optimizations [the lowest energy and the most stable form]

• frequency calculations [ vibrational and other spectroscopic quantities]

• migrating mechanisms of the active groups• Dynamics of the molecular rotor, gyroscope, brake, motor etc.

•

**transition structures**

•

**protein calculations**

**Here is the video of chaperonin [example of protein] transition from open to closed conformation***.

• reaction mechanisms

• cross sections for collision with other particles

• electron and charge distributions

•

**potential energy surfaces (PES) ****

• rate constants for chemical re actions (kinetics)

• Thermodynamic calculations- heat of reactions, energy of activation etc.

• NMR Calculations etc.

**The Computational quantum chemistry methods which range from highly accurate to very approximate techniques will be clarified on part 3.**

**References:**

***Booth et al., 2008 - www.nature.com**

**Johnson et al., Chemical & Engineering News (vol.80, No. 2, 2002)

**Johnson et al., Chemical & Engineering News (vol.80, No. 2, 2002)

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