| 书目名称 | Next Generation Quantum Theory of Atoms in Molecules |
| 副标题 | From Stereochemistry |
| 编辑 | Samantha Jenkins,Steven Robert Kirk |
| 视频video | |
| 概述 | Brings readers up to speed with developments of scalar topological QTAIM.Describes the current use of NG-QTAIM.Provides a physics inspired interpretation of QTAIM |
| 丛书名称 | Lecture Notes in Chemistry |
| 图书封面 |  |
| 描述 | .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 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 c |
| 出版日期 | Book 2023 |
| 关键词 | Quantum Theory of Atoms in Molecules (QTAIM); Next Generation QTAIM; Chemical Bonding; Isotopomers; Ster |
| 版次 | 1 |
| doi | https://doi.org/10.1007/978-981-99-0329-0 |
| isbn_softcover | 978-981-99-0331-3 |
| isbn_ebook | 978-981-99-0329-0Series ISSN 0342-4901 Series E-ISSN 2192-6603 |
| issn_series | 0342-4901 |
| copyright | The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Singapor |
发表于 2025-3-21 17:59:24
