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Concepts and methods in modern theoretical chemistry electronic structure and reactivity

Ghosh, Swapan Kumar.

Concepts and methods in modern theoretical chemistry electronic structure and reactivity

Ghosh, Swapan Kumar.

9781466505315

Boca Raton : CRC Press, 2013.

xxxv, 462 p. : ill.

Atoms, molecules, and clusters

ch. 1. Kinetic energy functionals of electron density and pair density / Debajit Chakraborty and Paul W. Ayers -- ch. 2. Quantum adiabatic switching and supersymmetric approach to excited states of nonlinear oscillators / Susmita Kar and S. P. Bhattacharyya -- ch. 3. Isomorphic local hardness and possible local version of hard-soft acids-bases principle / Carlos Cr̀denas and Patricio Fuentealba -- ch. 4. Quantum chemistry of highly symmetrical molecules and free-space clusters, plus almost spherical cages of C and B atoms / N. H. March and G. G. N. Angilella -- ch. 5. Energy functionals for excited states / M. K. Harbola, M. Hemanadhan, Md. Shamim, and P. Samal -- ch. 6. Benchmark studies of spectroscopic parameters for hydrogen halide series via scalar relativistic state-specific multireference perturbation theory / Avijit Sen, Lan Cheng, and Debashis Mukherjee -- ch. 7. Local virial theorem for ensembles of excited states / ℓ. Nagy -- ch. 8. Information-theoretic probes of chemical bonds / Roman F. Nalewajski -- ch. 9. Molecular electrostatic potentials : some observations / Peter Politzer and Jane S. Murray -- ch. 10. Extending the domain of application of constrained density functional theory to large molecular systems / Aurľien de la Lande, Dennis R. Salahub, and Andreas M. Ks̲ter -- ch. 11. Spin and orbital physics of alkali superoxides : p-band orbital ordering / Ashis Kumar Nandy, Priya Mahadevan, and D. D. Sarma -- ch. 12. Electronic stress with spin vorticity / Akitomo Tachibana -- ch. 13. Single determinantal approximations : hartree-fock, optimized effective potential theory, density functional theory / Andreas K. Theophilou -- ch. 14. Analysis of generalized gradient approximation for exchange energy / Jos ̌L. Gz̀quez, Jorge M. del Campo, Samuel B. Trickey, Rodrigo J. Alvarez-Mendez, and Alberto Vela -- ch. 15. Intermolecular interactions through energy decomposition : a chemist's perspective / R. Mahesh Kumar, Dolly Vijay, G. Narahari Sastry, and V. Subramanian -- ch. 16. Perfectly periodic table of elements in nonrelativistic limit of large atomic number / John P. Perdew -- ch. 17. Quantum Similarity / Ramon Carb-̤Dorca -- ch. 18. Electronic excitation energies of molecular systems from the bethe-salpeter equation : example of the H2 molecule / Elisa Rebolini, Julien Toulouse, and Andreas Savin -- ch. 19. Semiquantitative aspects of density-based descriptors and molecular interactions : a more generalized local hard-soft acid-base principle / K. R. S. Chandrakumar, Rahul Kar, and Sourav Pal -- ch. 20. First-principles design of complex chemical hydrides as hydrogen storage materials / S. Bhattacharya and G. P. Das -- ch. 21. The parameter I-A in electronic structure theory / Robert G. Parr and Rudolph Pariser -- ch. 22. Uncertainty and entropy properties for coulomb and simple harmonic potentials modified by ar2/1+br2 / S. H. Patil and K. D. Sen.

"Written for students at advanced undergraduate and graduate levels, this book focuses on the electronic structures and reactivities of atoms and molecules. It begins with a general overview of topics and trends in theoretical chemistry including crystal engineering and computer-aided molecular design, then explores the more popular and successful quantum chemical techniques in use today. It pays particular attention to modern trends in the field. Techniques discussed include ab initio methods, density functional theory, and many body theory. It concludes with a discussion of other miscellaneous aspects of quantum chemistry such as electron correlations, molecular electronics, and reaction dynamics. Covers all the major areas of research in theoretical chemistry, particularly modern trends. Helps re-establish breadth of knowledge in the field after years of focused research. Timely, as the field has proliferated and diffused away from its core. Includes rigorous theoretical foundations as well as applications of vital chemical significance"-- Provided by publisher.

Chemical reaction, Conditions and laws of.

Electron distribution.

Chemistry, Physical and theoretical.

Quantum chemistry.

Ghosh, Swapan Kumar.

Chattaraj, Pratim Kumar.

Distributed by publisher. Purchase or institutional license may be required for access.