03148nam 2200625Ia 450 991014426870332120170815161309.01-282-68204-097866126820490-470-14152-20-470-14205-7(CKB)1000000000376720(EBL)455936(OCoLC)609844632(SSID)ssj0000432908(PQKBManifestationID)11267658(PQKBTitleCode)TC0000432908(PQKBWorkID)10376207(PQKB)11763572(MiAaPQ)EBC455936(EXLCZ)99100000000037672019960425d1996 uy 0engur|n|---|||||txtccrNew methods in computational quantum mechanics[electronic resource] /edited by I. Prigogine and Stuart A. RiceNew York J. Wileyc19961 online resource (829 p.)Advances in chemical physics ;v. 93Description based upon print version of record.0-471-14321-9 Includes bibliographical references and indexes.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 SPECTROSCOPYTIGHT-BINDING MOLECULAR DYNAMICS STUDIES OF COVALENT SYSTEMSPERSPECTIVES ON: SEMIEMPIRICAL MOLECULAR ORBITAL THEORY; AUTHOR INDEX; SUBJECT INDEXThe 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 computaAdvances in chemical physics ;v. 93.ChemistryMathematicsQuantum chemistryElectronic books.ChemistryMathematics.Quantum chemistry.539541.305541/.08Prigogine I(Ilya)543418Rice Stuart Alan1932-12863MiAaPQMiAaPQMiAaPQBOOK9910144268703321New methods in computational quantum mechanics2232548UNINA