LEADER 05472nam 22006615 450 001 9910254147103321 005 20230724201711.0 010 $a3-319-53923-X 024 7 $a10.1007/978-3-319-53923-2 035 $a(CKB)4100000000587587 035 $a(DE-He213)978-3-319-53923-2 035 $a(MiAaPQ)EBC5024576 035 $a(PPN)204534518 035 $a(EXLCZ)994100000000587587 100 $a20170906d2017 u| 0 101 0 $aeng 135 $aurnn#008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aApplications of Quantum Dynamics in Chemistry /$fby Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts 205 $a1st ed. 2017. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2017. 215 $a1 online resource (XVI, 429 p. 110 illus.) 225 1 $aLecture Notes in Chemistry,$x0342-4901 ;$v98 311 $a3-319-53921-3 320 $aIncludes bibliographical references at the end of each chapters and index. 327 $aPart I Introduction -- Part II Concepts and Methods: Quantum effects -- Electronic states and potential energy operators -- The Choice of coordinates -- Kinetic energy operators -- Introduction to molecular symmetry -- Introduction to numerical methods and to MCTDH -- Part III Applications: Infrared spectroscopy -- Quantum control with laser pulses in the electronic ground state -- Photodissociation spectra -- Cross sections for reactive scattering -- Quantum control with laser pulses for electronically excited states -- Non-adiabatic photochemistry -- Optimal control and quantum computers -- Part IV Conclusion. 330 $aThis book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization. Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material. This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations. 410 0$aLecture Notes in Chemistry,$x0342-4901 ;$v98 606 $aChemistry, Physical and theoretical 606 $aQuantum theory 606 $aCheminformatics 606 $aChemometrics 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aQuantum Physics$3https://scigraph.springernature.com/ontologies/product-market-codes/P19080 606 $aComputer Applications in Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C13009 606 $aMath. Applications in Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C17004 615 0$aChemistry, Physical and theoretical. 615 0$aQuantum theory. 615 0$aCheminformatics. 615 0$aChemometrics. 615 14$aTheoretical and Computational Chemistry. 615 24$aQuantum Physics. 615 24$aComputer Applications in Chemistry. 615 24$aMath. Applications in Chemistry. 676 $a541.28 700 $aGatti$b Fabien$4aut$4http://id.loc.gov/vocabulary/relators/aut$0937033 702 $aLasorne$b Benjamin$4aut$4http://id.loc.gov/vocabulary/relators/aut 702 $aMeyer$b Hans-Dieter$4aut$4http://id.loc.gov/vocabulary/relators/aut 702 $aNauts$b André$4aut$4http://id.loc.gov/vocabulary/relators/aut 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910254147103321 996 $aApplications of Quantum Dynamics in Chemistry$92110439 997 $aUNINA