02315oam 2200541I 450 991013614050332120240501142546.01-315-35720-81-315-37489-71-4200-9012-710.1201/9781315374895 (CKB)3710000000912419(MiAaPQ)EBC4717704(OCoLC)960907049(EXLCZ)99371000000091241920180331h20172017 uy 0engurcnu||||||||rdacontentrdamediardacarrierBond orders and energy components extracting chemical information from molecular wave functions /Istvan Mayer, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Budapest, Hungary1st ed.Boca Raton :Taylor & Francis,[2017]©20171 online resource (240 pages) illustrationsA CRC title.0-367-86484-3 1-4200-9011-9 Includes bibliographical references and index.1. Introduction -- 2. Basic ideas of Hilbert space analysis -- 3. A common framework : atomic resolution of identity -- 4. Analysis of the first-order density in Hilbert space -- 5. Effective AOs and effective minimal basis sets -- 6. Bond order and valence indices in the Hilbert space -- 7. Open-shell systems and local spins -- 8. Energy components in the Hilbert space -- 9. Analysis in the three-dimensional space.It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website.Wave functionsChemical bondsChemical structureQuantum chemistryWave functions.Chemical bonds.Chemical structure.Quantum chemistry.541/.22Mayer Istvan1943,896204FlBoTFGFlBoTFGBOOK9910136140503321Bond orders and energy components2002009UNINA