Concepts and methods in modern theoretical chemistry : electronic structure and reactivity /: electronic structure and reactivity. (©2013)

• Record Type: Book
• Further Information: Note: Edited by Swapan Kumar Ghosh and Pratim Kumar Chattaraj.
• Other Names: Ghosh, Swapan Kumar; Chattaraj, Pratim Kumar
• Contents: 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.
• Publisher Details: Boca Raton, Fla : CRC Press
• Publication Date: 2013
• Copyright Date: 2013
• Extent: 1 online resource (xxxv, 450 pages), illustrations
• Subjects: 541/.28; Chemical reaction, Conditions and laws of; Electron distribution; Chemistry, Physical and theoretical; Quantum chemistry; SCIENCE -- Chemistry -- Physical & Theoretical; Chemical reaction, Conditions and laws of; Chemistry, Physical and theoretical; Electron distribution; Quantum chemistry; Electronic books
• Languages: English
• ISBNs: 9781466505315; 1466505311
• Notes: Note: Includes bibliographical references.; Note: Online resource; title from title page (ebrary, viewed April 12, 2013).
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.