LEADER 06351nam 22007095 450 001 9910254055303321 005 20200705070151.0 010 $a3-662-49221-0 024 7 $a10.1007/978-3-662-49221-5 035 $a(CKB)3710000000616373 035 $a(EBL)4438961 035 $a(SSID)ssj0001653259 035 $a(PQKBManifestationID)16432867 035 $a(PQKBTitleCode)TC0001653259 035 $a(PQKBWorkID)14982658 035 $a(PQKB)11763846 035 $a(DE-He213)978-3-662-49221-5 035 $a(MiAaPQ)EBC4438961 035 $a(PPN)192769642 035 $a(EXLCZ)993710000000616373 100 $a20160304d2016 u| 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$a9th Congress on Electronic Structure: Principles and Applications (ESPA 2014) $eA Conference Selection from Theoretical Chemistry Accounts /$fedited by Manuel F. Ruiz-Lopez, Francisco J. Olivares del Valle 205 $a1st ed. 2016. 210 1$aBerlin, Heidelberg :$cSpringer Berlin Heidelberg :$cImprint: Springer,$d2016. 215 $a1 online resource (229 p.) 225 1 $aHighlights in theoretical chemistry ;$vvolume 11 300 $aDescription based upon print version of record. 311 $a3-662-48793-4 327 $aContents; Preface to the ESPA-2014 special issue; AMOEBA force field parameterization of the azabenzenes; 1 Introduction; 2 Computational details; 2.1 Quantum calculations; 2.2 Force field; 2.2.1 The AMOEBA formalism; 2.2.2 Details of AMOEBA calculations; 2.3 Parameterization; 2.4 Atomic multipoles; 3 Force field validation and refinement of vdW parameters; 3.1 Bonded interactions, force constants, and vibrational frequencies; 3.2 Molecular multipoles and electrostatic potential; 3.3 Intermolecular interactions; 4 Conclusions; 5 Supporting information; References 327 $aTriplet-singlet gap in structurally flexible organic diradicals1 Introduction; 2 Model systems; 2.1 Computational approach; 3 Results and discussion; 3.1 Local minima, isomers and enantiomers; 3.2 Triplet-singlet gaps; 4 Conclusions; References; Separating nuclear spin isomers using a pump-dump laser scheme; 1 Introduction; 2 Methods; 3 Results and discussion; 3.1 Pump process; 3.2 Dump process; 4 Conclusion; References; Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor; 1 Introduction; 2 General formalism: spin partition of TPS tensor 327 $a3 Computational details4 Results and discussions; 4.1 Equally spaced hydrogen chains; 4.2 Dimerized chains; 4.2.1 Fixed-bond dimerized hydrogen chains; 4.2.2 Homothetic dimerized hydrogen chains; 4.3 Asymptotic behavior of the longitudinal position-spread tensors; 5 Conclusions; References; Invariant time-dependent exchange perturbation theory and its application to the particles collision problem; 1 Introduction; 2 Exchange perturbation theory (EPT), time-dependent perturbation; 3 Perturbation theory to the first order; 4 Perturbation theory to the second and higher orders 327 $a5 S-scattering and T-matrix elements6 Collisions with exchange of electrons; 7 Scattering of proton by lithium atom with electron exchange; 8 Conclusions; Appendix 1; Appendix 2; Appendix 3; References; On the definition of molecular dynamic magnetizability; 1 Introduction; 2 Electromagnetic multipole moment operators and the interaction Hamiltonian; 3 Induced electric dipole moment; 4 Induced magnetic dipole moment; 5 Change of response properties and equivalence conditions in a translation of coordinates; 5.1 Magnitude of origin-shift vectors 327 $a5.2 Translation of frequency-dependent response tensors6 Variation of frequency-dependent moments in acoordinate translation; 7 Orders of magnitude; 8 Concluding remarks; References; Toward (car)borane-based molecular magnets; 1 Introduction; 1.1 The theoretical models; 1.1.1 Two magnetic sites system; 1.1.2 Three magnetic sites systems; 1.1.3 Four magnetic sites system; 2 Results and discussion; 3 Concluding remarks; References; Theoretical analysis of vibrational modes in uranyl aquo chloro complexes; 1 Introduction; 2 Computational aspects; 3 Results and discussion; 4 Conclusions 327 $aReferences 330 $aThis volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2?4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal. 410 0$aHighlights in theoretical chemistry ;$vv. 11. 606 $aChemistry, Physical and theoretical 606 $aAtomic structure 606 $aMolecular structure 606 $aChemistry, Physical and theoretical 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aAtomic/Molecular Structure and Spectra$3https://scigraph.springernature.com/ontologies/product-market-codes/P24017 606 $aPhysical Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C21001 615 0$aChemistry, Physical and theoretical. 615 0$aAtomic structure. 615 0$aMolecular structure. 615 0$aChemistry, Physical and theoretical. 615 14$aTheoretical and Computational Chemistry. 615 24$aAtomic/Molecular Structure and Spectra. 615 24$aPhysical Chemistry. 676 $a540 702 $aRuiz-Lopez$b Manuel F$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aOlivares del Valle$b Francisco J$4edt$4http://id.loc.gov/vocabulary/relators/edt 906 $aBOOK 912 $a9910254055303321 996 $a9th Congress on Electronic Structure: Principles and Applications (ESPA 2014)$92509397 997 $aUNINA