Molecular Quantum Dynamics: From Theory to Applications (Physical Chemistry in Action)

This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

本書專注於目前的分子量子動力學應用。國際知名專家提供的各個主要領域的例子，展示了這個領域的重要性。近期在異質催化、光化學、反應散射、光譜學、飛秒和阿秒化學以及光譜學等領域幫助理解實驗觀察的成功，凸顯了核量子力學效應對化學和物理研究的許多領域的影響。與將原子核以經典方式處理的標準量子化學計算不同，分子量子動力學可以涵蓋運動中的量子力學效應。今天已經知道許多從基礎到應用問題都受到核量子力學效應的影響的例子，包括隧道效應、零點能效應或非絕熱轉換等現象。這些效應對於正確理解化學、有機和生物系統中的許多觀察結果，或者對於理解分子光譜學非常重要。本書涵蓋的應用範圍包括廣泛的科學領域：從天體物理學、大氣物理和化學，到化學中的基本過程，再到生物過程（如光合作用或視覺的第一步）。然而，許多研究人員不敢進入這個領域。《分子量子動力學》這本書為他們提供了一個易於理解的介紹。儘管計算大型系統仍然是一個挑戰 - 儘管現代計算機的強大能力 - 但已經開發出新的策略來擴展對越來越大系統的研究。在簡要概述歷史背景之後，本書重點介紹了基本概念，以便讀者能夠了解最重要的概念，如本徵態、波包、量子力學共振、納米糾纏等。所選的例子突出了高水平的實驗和理論需要密切合作。因此，這本書對於在相關領域進行實驗或理論研究的研究人員以及對分子量子動力學這個激動人心的世界感興趣的任何人來說都是必讀之書。