Strategies and applications in quantum chemistry : from molecular astrophysics to molecular engineering / edited by Y. Ellinger and M. Defranceschi.

Format:

Book

Contributor:

Ellinger, Y.

Defranceschi, Mireille, 1955-

Series:

Topics in molecular organization and engineering ; v. 14.

Topics in molecular organization and engineering ; v. 14

Language:

English

Subjects (All):

Quantum chemistry.

Physical Description:

1 online resource (478 p.)

Edition:

1st ed. 2002.

Place of Publication:

Dordrecht ; Boston : Kluwer Academic Publishers, c1996.

Language Note:

English

Summary:

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.

Contents:

Quantum Chemistry: The New Frontiers

Quantum Chemistry: The New Frontiers

Strategies and Formalisms

Theory of Orbital Optimisation in SCF and MCSCF Calculations

A Coupled MCSCF-perturbation Treatment for Electronic Spectra

Reduced Density Matrix versus Wave Function: Recent Developments

The Real Generators of the Unitary Group

Convergence of Expansions in a Gaussian Basis

Quantum Chemistry in Front of Symmetry-breakings

Molecular Orbital Electronegativity as Electron Chemical Potential in Semiempirical SCF Schemes

Quasicrystals and Momentum Space

Quantum Chemistry Computations in Momentum Space

Core-valence Separation in the Study of Atomic Clusters

Core-hole States and the Koopmans Theorem

An Application of the Half-projected Hartree-Fock Model to the Direct Determination of the Lowest Singlet and Triplet Excited States of Molecular Systems

FSGO Hartree-Fock Instabilities of Hydrogen in External Electric Fields

Electronic Charge Density of Quantum Systems in the Presence of an Electric Field: a Search for Alternative Approaches

How Much Correlation Can We Expect to Account for in Density Functional Calculations ? Case Studies of Electrostatic Properties of Small Molecules

Applications of Nested Summation Symbols to Quantum Chemistry: Formalism and Programming Techniques

Applications to Physical Phenomena

Vibrational Modulation Effects on EPR Spectra

Ab-initio Calculations of Polarizabilities in Molecules: Some Proposals to this Challenging Problem

Coupled Hartree-Fock Approach to Electric Hyperpolarizability Tensors in Benzene

Second Order Static Hyperpolarizabilities of Insaturated Polymers

An ab initio Study of the Magnetic Properties of the Isoelectronic Series BeH?, BH, CH+ and MgH?, AlH, SiH+

CI Calculations of Miscellaneous Spectroscopic Observables for the PN X1?, A1? and 1? States

Theoretical Treatment of State-selective Charge Transfer Processes. N5++He as a Case Study

An Ab initio Study of the Lowest 1,3?+ States of BH. Quasi Diabatic Curves and Vibronic Couplings

Magnesium Photoionization: a K-matrix Calculation with GTO Bases

Investigation of Photochemical Paths by a Combined Theoretical and Experimental Approach

C3H2: A Puzzling Interstellar Small Molecule

Ab-initio Study of the Intramolecular Hydrogen Shift in Nitromethane and its Acid-dissociated Anion

From Cluster to Infinite Solid: a Quantum Study of the Electronic Properties of MoO3

Ab initio Calculations on Muonium Adducts of Fullerenes.

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

1-280-20543-1

9786610205431

0-306-46930-8

OCLC:

923696198