Notice bibliographique
- Notice
Type(s) de contenu et mode(s) de consultation : Texte noté : électronique
Titre(s) : Concepts and methods in modern theoretical chemistry [Texte électronique] : electronic structure and reactivity / edited by Swapan Kumar Ghosh and Pratim Kumar Chattaraj
Publication : Boca Raton, Fla. : CRC Press, cop. 2013
Description matérielle : 1 online resource (xxxv, 450 pages)
Collection : Atoms, Molecules, and Clusters
Note(s) : "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"--
Autre(s) auteur(s) : Ghosh, Swapan Kumar. Auteur ou responsable intellectuel
Chattaraj, Pratim Kumar. Auteur ou responsable intellectuel
Sujet(s) : Électrons -- Distribution
Chimie quantique
Identifiants, prix et caractéristiques : ISBN 9781466505315
Identifiant de la notice : ark:/12148/cb43570852n
Notice n° :
FRBNF43570852
(notice reprise d'un réservoir extérieur)
Table des matières : 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.
