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

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

The distance among introductory point textbooks and hugely really good monographs is stuffed by way of this contemporary textbook. It presents in a single accomplished quantity the in-depth theoretical historical past for molecular modeling and certain descriptions of the functions in chemistry and similar fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. distinctive chapters on simple arithmetic and using respective software program instruments are incorporated. various numerical examples, routines and explanatory illustrations in addition to an internet site with software instruments (http://www.amrita.edu/cen/ccmm) help the scholars and lecturers.

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

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Must be finite everywhere. It must approach zero at infinite distance. ψ must be single-valued. Solutions that do not satisfy these properties do not generally correspond to physically realizable circumstances. These permitted solutions to the equation are called eigenfunctions. Each permitted solution corresponds to a definite energy state and is known as orbital. The electron orbitals in atoms are called atomic orbitals, while those in a molecule are called molecular orbitals. A typical quantum mechanical problem consists of the following steps: 1.

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). 5). For example, we have seen that σxzC2 = σyz . 9 Irreducible Representations We have seen that for water in the equilibrium geometry, four symmetry operations ˆ Cˆ2 , σˆ (x,z) , and σˆ (y,z) . By Mulliken’s convention (the standard conare possible, E, vention), the molecular plane is assigned the (y, z) plane.

V. D. Maiboroda, S. G. Maksimova, and Yu. G. Orlik, Solution of Problems in Chemistry Using Programmable Microcalculators, Izd. Universitetskoe, Minsk, USSR, 1988. 6. Kenneth L. Ratzlaff, Introduction to Computer-Assisted Experimentations, Wiley-Interscience, New York, 1988. 7. K. Ebert, H. Ederer, and T. L. Isenhour, Computer Applications in Chemistry. An Introduction for PC Users, With Two Diskettes in BASIC and PASCAL, VCH, Weinheim, 1989. 8. Josef Brandt and Ivar K. Ugi, Computer Applications in Chemical Research and Education, Huethig Verlag, Heidelberg, 1989.

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