By K. I. Ramachandran

ISBN-10: 3540773029

ISBN-13: 9783540773023

The hole among introductory point textbooks and hugely really good monographs is crammed through this contemporary textbook. It presents in a single entire quantity the in-depth theoretical historical past for molecular modeling and specific descriptions of the functions in chemistry and comparable fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. specified chapters on uncomplicated arithmetic and using respective software program instruments are incorporated. a number of numerical examples, routines and explanatory illustrations in addition to an internet site with software instruments (http://www.amrita.edu/cen/ccmm) aid the scholars and lecturers.

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**Extra resources for Computational Chemistry and Molecular Modeling: Principles and Applications**

**Example text**

3. Identify the symmetry elements and find the point group of the following: − NH2 Cl, CO2− 3 , SiF4 , HCN, SiFClBrI, and BF4 . 4. Write the irreducible representation of the C3v point group. 5. Identify the point groups of molecules producing polar molecules. 6. Identify the point groups of molecules producing optically active molecules. 7. List the symmetry operations possible for a. NH3 b. HOCl c. CH2 F2 . 8. Find the eigenvalues of Oˆ C4 . 9. Find the order (number of elements of symmetry in a group) of a.

A symmetry element can be defined as the point, line or plane with respect to which a symmetry operation is performed. The symmetry element associated with the rotation drawn above is the line, or rotation axis, around which the molecule was rotated. The water molecule is said to possess this symmetry element. 1 includes the types of symmetry elements, operations and their symbols [2]. Fig. 1 Water molecule undergoing rotation by 180◦ K. I. 1 Types of symmetry elements, operations, and their symbols Element Operation Symbol Symmetry plane Inversion center Proper axis Improper axis Reflection through the plane Inversion: Every point x, y, z translated into −x, −y, −z Rotation about the axis by 360/n 1.

22) A two-body problem can also be treated by this equation if the mass m is replaced with a reduced mass. It is important to point out that this analogy with the classical wave equation only goes so far. We cannot, for instance, derive the time-dependent Schrödinger equation in an analogous fashion (for instance, that equation involves the partial first derivative with respect to time instead of the partial second derivative). In fact, Schrödinger (see Fig. 2) presented his time-independent equation first, and then went back and postulated the more general time-dependent equation.

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