Computational Chemistry and Molecular Modeling: Principles by K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

By K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

The space among introductory point textbooks and hugely really good monographs is crammed by means of this contemporary textbook. It offers in a single complete quantity the in-depth theoretical historical past for molecular modeling and distinct descriptions of the purposes in chemistry and similar fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. distinctive chapters on easy arithmetic and using respective software program instruments are incorporated. a variety of numerical examples, routines and explanatory illustrations in addition to a website with software instruments (http://www.amrita.edu/cen/ccmm) help the scholars and lecturers.

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Determine its de Broglie wave length. 11 ×10−31 kg. 7 Question 4 The energy of certain X-rays is found to be equal to that of a 1 KeV electron. Compare their wave lengths. 85 times the de Broglie wavelength of the electron.

14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 7 Journals and Book Series Often Including Computational Chemistry 1. 2. 3. 4. 5. 6. 7. 8. 9. 10. 11. 12. 13. 14. 15. 16. 17. 18. 19. 20. 21. 22. 23. 24. 25. 26. 27. 28. 29. 30. 8 Common Reference Books Available on Computational Chemistry Since the advent of computers into the world of science and technology, scientists have started seeking the help of computers in their computational works. Hence, large number of books are available today in this area, starting from the very beginning to the present day.

Let us consider the symmetry operation of the C2v point group. We have already seen the transformation matrices for identity, rotation, and reflection operators. These matrices obey the group multiplication table and are representations of the group. The water molecule, for example, possesses four elements of symmetry, E, C2 (z), σv (xz), and σv (yz). It can be proven that the product of any two operations gives rise to one of the operations in the group. This is illustrated in the multiplication table for the symmetry operation of water (C2vpointgroup).

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