Next generation quantum theory of atoms in molecules : from stereochemistry to photochemistry and molecular devices

Next generation quantum theory of atoms in molecules : from stereochemistry to photochemistry and molecular devices / Samantha Jenkins, Steven Robert Kirk.

This 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...

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Bibliographic Details
Main Authors: Jenkins, Samantha (Author), Kirk, Steven Robert (Author)
Format: eBook
Language:English
Published: Singapore : Springer, 2023.
Series:Lecture notes in chemistry ; 110.
Subjects:
Quantum chemistry.
Quantum theory.
Atoms.
Molecules.
Atoms
Molecules
Quantum chemistry
Quantum theory
Online Access:Click for online access
Table of Contents:
  • Introduction to Computational Quantum Chemistry
  • Exploring the Topological Origins of QTAIM
  • Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM
  • The NG-QTAIM Interpretation of the Chemical Bond.

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