000			02699 a2200277 4500
003			OSt
005			20240917101730.0
008			240913b xxu||||| |||| 00| 0 eng d
020			_a9789819903283
040			_cIIT Kanpur
041			_aeng
082			_bJ418n _a530.12
100			_aJenkins, Samantha
245			_aNext generation quantum theory of atoms in molecules _bfrom stereochemistry to photochemistry and molecular devices _cSamantha Jenkins and Steven Robert Kirk
260			_bSpringer _c2023 _aSingapore
300			_axi, 228p
440			_aLecture notes in chemistry
490			_aedited by Barry Carpenter _v; v.110
520			_aThis book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure toassess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org.
650			_aAtoms
650			_aMolecules
650			_aQuantum chemistry
650			_aQuantum theory
700			_aKirk, Steven Robert
942			_cBK
999			_c567196 _d567196