1.

Record Nr.

UNINA9911020166203321

Titolo

New methods in computational quantum mechanics / / edited by I. Prigogine and Stuart A. Rice

Pubbl/distr/stampa

New York, : J. Wiley, c1996

ISBN

9786612682049

9781282682047

1282682040

9780470141526

0470141522

9780470142059

0470142057

Descrizione fisica

1 online resource (829 p.)

Collana

Advances in chemical physics ; ; v. 93

Altri autori (Persone)

PrigogineI (Ilya)

RiceStuart Alan <1932-2024.>

Disciplina

539

541.305

541/.08

Soggetti

Chemistry - Mathematics

Quantum chemistry

Lingua di pubblicazione

Inglese

Formato

Materiale a stampa

Livello bibliografico

Monografia

Note generali

Description based upon print version of record.

Nota di bibliografia

Includes bibliographical references and indexes.

Nota di contenuto

Advances in CHEMICAL PHYSICS; CONTENTS; QUANTUM MONTE CARLO METHODS IN CHEMISTRY; MONTE CARL0 METHODS FOR REAL-TIME PATH INTEGRATION; THE REDFIELD EQUATION IN CONDENSED-PHASE QUANTUM DYNAMICS; PATH-INTEGRAL CENTROID METHODS IN QUANTUM STATISTICAL MECHANICS AND DYNAMICS; MULTICONFIGURATIONAL PERTURBATION THEORY : APPLICATIONS IN ELECTRONIC SPECTROSCOPY; ELECTRONIC STRUCTURE CALCULATIONS FOR MOLECULES CONTAINING TRANSITION METALS; THE INTERFACE BETWEEN ELECTRONIC STRUCTURE THEORY AND REACTION DYNAMICS BY REACTION PATH METHODS; ALGEBRAIC MODELS IN MOLECULAR SPECTROSCOPY

TIGHT-BINDING MOLECULAR DYNAMICS STUDIES OF COVALENT



SYSTEMSPERSPECTIVES ON: SEMIEMPIRICAL MOLECULAR ORBITAL THEORY; AUTHOR INDEX; SUBJECT INDEX

Sommario/riassunto

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments in computa