{"product_id":"quantum-chemical-methods-in-maingroup-chemistry-9780471972426","title":"Quantum Chemical Methods in MainGroup Chemistry","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eQuantum Chemical Methods In Main-Group Chemistry Thomas M. Klapötke Axel Schulz University of Munich, Germany With an invited chapter by Richard D. Harcourt University of Melbourne, Australia Computational quantum chemistry has emerged in recent years as a key tool for the elucidation of molecular structure and molecular properties. However, it is still sometimes regarded as a highly theoretical subject of limited practical value. In this book the authors emphasize the strong link between quantum chemical calculations and experiment. The book is a fascinating blend of theory and experiment, and deals with topical and interesting molecules, using state-of-the-art techniques and accompanied by full explanations. In Part 1 of Quantum Chemical Methods in Main-Group Chemistry, modern quantum mechanical procedures are described in a concise and systematic manner. Sufficient theory is provided to enable the reader to come to terms with the primary features of the methodology. In Part II, nume\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003eTHEORETICAL BACKGROUND OF AB INITIO CALCULATIONS.\u003cbr\u003e \u003cbr\u003e Quantum Mechanical Basics.\u003cbr\u003e \u003cbr\u003e SCF Calculations.\u003cbr\u003e \u003cbr\u003e The Electron Correlation.\u003cbr\u003e \u003cbr\u003e Relativistic Effects.\u003cbr\u003e \u003cbr\u003e Normal Coordinates and Frequency Analysis.\u003cbr\u003e \u003cbr\u003e Population Analysis.\u003cbr\u003e \u003cbr\u003e Basis Sets.\u003cbr\u003e \u003cbr\u003e APPLIED COMPUTATIONAL QUANTUM CHEMISTRY.\u003cbr\u003e \u003cbr\u003e Group 1.\u003cbr\u003e \u003cbr\u003e Group 2.\u003cbr\u003e \u003cbr\u003e Group 13.\u003cbr\u003e \u003cbr\u003e Group 14.\u003cbr\u003e \u003cbr\u003e Group 15.\u003cbr\u003e \u003cbr\u003e Group 16.\u003cbr\u003e \u003cbr\u003e Group 17.\u003cbr\u003e \u003cbr\u003e Group 18.\u003cbr\u003e \u003cbr\u003e QUALITATIVE VALENCE BOND DESCRIPTIONS OF THE ELECTRONIC STRUCTURES OF SOME ELECTRON-RICH MOLECULES, USING INCREASED-VALENCE THEORY.\u003cbr\u003e \u003cbr\u003e Increased-Valence Structures.\u003cbr\u003e \u003cbr\u003e References.\u003cbr\u003e \u003cbr\u003e Index.","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49402702102871,"sku":"9780471972426","price":325.76,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9780471972426.jpg?v=1730481283","url":"https:\/\/bookcurl.com\/products\/quantum-chemical-methods-in-maingroup-chemistry-9780471972426","provider":"Book Curl","version":"1.0","type":"link"}