LEADER 03643nam 22006375 450 001 9910485602903321 005 20251202170037.0 010 $a981-16-1796-1 024 7 $a10.1007/978-981-16-1796-6 035 $a(CKB)5590000000487693 035 $a(MiAaPQ)EBC6648182 035 $a(Au-PeEL)EBL6648182 035 $a(OCoLC)1257548694 035 $a(PPN)258863056 035 $a(DE-He213)978-981-16-1796-6 035 $a(EXLCZ)995590000000487693 100 $a20210618d2021 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aVibronic Coupling Density $eUnderstanding Molecular Deformation /$fby Tatsuhisa Kato, Naoki Haruta, Tohru Sato 205 $a1st ed. 2021. 210 1$aSingapore :$cSpringer Nature Singapore :$cImprint: Springer,$d2021. 215 $a1 online resource (122 pages) 225 1 $aSpringerBriefs in Molecular Science,$x2191-5415 311 08$a981-16-1795-3 327 $a1. Introduction: What is understanding chemistry? -- 2. How the chemical processes are qualitatively explained by the simple molecular orbital theory -- 3. How the chemical processes are visualized and quantified by VCD and VCC -- 4. Relationship between Fukui function and VCD -- 5. Transition dipole moment density -- 6. Outlooks for new chemical systems by VCD and VCC -- 7. Appendix. 330 $aThis book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions. After quantum study, the behavior of electrons circulating around nuclei led to the principal concept that underlies all explanations in chemistry. Many textbooks have given plausible explanations to clarify molecular structure?for example, the bond elongation of ethylene under anionization and the nonplanar structure of ammonia. Frontier molecular orbital concepts were proposed to visualize the path of chemical reactions, and conventional explanations gave students a familiarity with molecular structures in terms of the electronic state. By contrast, this book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides systematic, rational approaches to comprehend chemical phenomena. In this way, the book leads the reader to a grasp of the quantitative evaluation of the force applied under the molecular deformation process. As well, guidelines are offered for integrating the traditional ?hand-waving? approach of chemistry with more rational and general VCD and VCC alternatives along with the outlook for newly functionalized chemical systems. 410 0$aSpringerBriefs in Molecular Science,$x2191-5415 606 $aQuantum chemistry 606 $aAtomic structure  606 $aMolecular structure 606 $aChemical structure 606 $aQuantum Chemistry 606 $aAtomic and Molecular Structure and Properties 606 $aStructure And Bonding 615 0$aQuantum chemistry. 615 0$aAtomic structure . 615 0$aMolecular structure. 615 0$aChemical structure. 615 14$aQuantum Chemistry. 615 24$aAtomic and Molecular Structure and Properties. 615 24$aStructure And Bonding. 676 $a541.22 700 $aKato$b Tatsuhisa$01072536 702 $aHaruta$b Naoki$f1965- 702 $aSato$b Tohru 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910485602903321 996 $aVibronic Coupling Density$92568819 997 $aUNINA