LEADER 04153nam 22006255 450 001 9910298601003321 005 20200705170701.0 010 $a3-319-62356-7 024 7 $a10.1007/978-3-319-62356-6 035 $a(CKB)4100000001795151 035 $a(DE-He213)978-3-319-62356-6 035 $a(MiAaPQ)EBC6315531 035 $a(MiAaPQ)EBC5595379 035 $a(Au-PeEL)EBL5595379 035 $a(OCoLC)1020319297 035 $a(PPN)223956996 035 $a(EXLCZ)994100000001795151 100 $a20180117d2018 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aChemical Reactions $eBasic Theory and Computing /$fby Antonio Laganą, Gregory A. Parker 205 $a1st ed. 2018. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2018. 215 $a1 online resource (XVI, 208 p. 61 illus., 43 illus. in color.) 225 1 $aTheoretical Chemistry and Computational Modelling,$x2214-4714 311 $a3-319-62355-9 320 $aIncludes bibliographical references. 327 $aFrom the phenomenology of chemical reactions to the study of two body collisions -- A quantum approach to the two body problem -- Ab initio electronic structure for few body systems -- The treatment of few body reactions -- Complex reactive applications: a forward look to Open Science -- Appendices. 330 $aThis graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes.The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented. 410 0$aTheoretical Chemistry and Computational Modelling,$x2214-4714 606 $aChemistry, Physical and theoretical 606 $aChemistry, Physical and theoretical 606 $aChemistry, Inorganic 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aPhysical Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C21001 606 $aInorganic Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C16008 615 0$aChemistry, Physical and theoretical. 615 0$aChemistry, Physical and theoretical. 615 0$aChemistry, Inorganic. 615 14$aTheoretical and Computational Chemistry. 615 24$aPhysical Chemistry. 615 24$aInorganic Chemistry. 676 $a541.39 700 $aLaganą$b Antonio$4aut$4http://id.loc.gov/vocabulary/relators/aut$0768270 702 $aA. Parker$b Gregory$4aut$4http://id.loc.gov/vocabulary/relators/aut 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910298601003321 996 $aChemical Reactions$92535389 997 $aUNINA