000			05241cam a2200325Ii 4500
001			9780429067181
008			180331s2013 fluad ob 001 0 eng d
020			_a9780429067181 _q(e-book : PDF)
020			_z9781466505285 _q(hardback)
024	7		_a10.1201/b14048 _2doi
035			_a(OCoLC)831118558
050		4	_aQD503 _b.C665 2013
082	0	4	_a541.28 _bC744
245	0	0	_aConcepts and methods in modern theoretical chemistry : _belectronic structure and reactivity / _cedited by Swapan Kumar Ghosh, Pratim Kumar Chattaraj.
264		1	_aBoca Raton : _bCRC Press, _c2013.
300			_a1 online resource (xxxv, 462 pages)
490	1		_aAtoms, molecules, and clusters
505	0		_ach. 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 Cardenas 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 / A. 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 / Aurelien de la Lande, Dennis R. Salahub, and Andreas M. Koster -- 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 / Jose L. Gazquez, 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 Carbo-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.
520			_aWritten 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 Profiliferated and diffused away from its core. Includes rigorous theoretical foundations as well as applications of vital chemical significance-- _cProvided by publisher.
650		0	_aChemical reaction, Conditions and laws of. _911608
650		0	_aElectron distribution. _911607
650		0	_aChemistry, Physical and theoretical. _911789
650		0	_aQuantum chemistry. _914628
700	1		_aGhosh, Swapan Kumar. _915032
700	1		_aChattaraj, Pratim Kumar. _915033
776	0	8	_iPrint version: _z9781466505285 _w(DLC) 2012044529
830		0	_aAtoms, molecules, and clusters (CRC Press) _915034
856	4	0	_uhttps://www.taylorfrancis.com/books/9781466505315 _zClick here to view.
942			_cEBK
999			_c70859 _d70859