A Chemist's Guide to Valence Bond Theory
暫譯: 化學家價鍵理論指南
Shaik, Sason
- 出版商: Wiley
- 出版日期: 2026-01-05
- 售價: $6,730
- 貴賓價: 9.5 折 $6,394
- 語言: 英文
- 頁數: 496
- 裝訂: Hardcover - also called cloth, retail trade, or trade
- ISBN: 1394238797
- ISBN-13: 9781394238798
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相關分類:
化學 Chemistry
海外代購書籍(需單獨結帳)
相關主題
商品描述
Updated resource on theoretical aspects and applications of valence bond methods to chemical calculations
A Chemist's Guide to Valence Bond Theory explains how to use valence bond theory to think concisely and rigorously and how to use VB computations. It familiarizes the reader with the various VB-based computational tools and methods available today and their use for a given chemical problem and provides samples of inputs/outputs that instruct the reader on how to interpret the results. The book also covers the theoretical basis of Valence Bond (VB) theory and its applications to chemistry in the ground- and excited-states. Applications discussed in the book include sets of exercises and corresponding answers on bonding problems, organic reactions, inorganic/organometallic reactions, and bioinorganic/biochemical reactions.
This Second Edition contains a new chapter on chemical bonds which includes sections on covalent, ionic, and charge-shift bonds as well as triplet bond pairs, a new chapter on the Breathing-Orbital VB method with its application to molecular excited states, and several new sections discussing recent developments such as DFT-based methods and solvent effects via the Polarizable Continuum Model (PCM).
A Chemist's Guide to Valence Bond Theory includes information on:
- Writing and representing valence bond wave functions, overlaps between determinants, and valence bond formalism using the exact Hamiltonian
- Generating a set of valence bond structures and mapping a molecular orbital-configuration interaction wave function into a valence bond wave function
- The "failures" of valence bond theory, such as the triplet ground state of dioxygen, and whether or not these failures are "real"
- Spin Hamiltonian valence bond theory and its applications to organic radicals, diradicals, and polyradicals
A Chemist's Guide to Valence Bond Theory is an essential reference on the subject for chemists who are not necessarily experts on theory but have some background in quantum chemistry. The text is also appropriate for upper undergraduate and graduate students in advanced courses on valence bond theory.
商品描述(中文翻譯)
更新的資源：價鍵理論的理論面向及其在化學計算中的應用
化學家的價鍵理論指南 解釋了如何使用價鍵理論進行簡潔而嚴謹的思考，以及如何使用價鍵計算。它使讀者熟悉當今可用的各種基於價鍵的計算工具和方法，以及它們在特定化學問題中的應用，並提供輸入/輸出的範例，指導讀者如何解釋結果。本書還涵蓋了價鍵（Valence Bond, VB）理論的理論基礎及其在基態和激發態化學中的應用。書中討論的應用包括關於鍵合問題、有機反應、無機/有機金屬反應以及生物無機/生化反應的一系列練習題及其對應答案。
本第二版包含了一個關於化學鍵的新章節，其中包括共價鍵、離子鍵和電荷轉移鍵的部分，以及三重鍵對；還有一個關於呼吸軌道價鍵方法的新章節，及其在分子激發態中的應用，並且新增了幾個部分，討論最近的發展，如基於密度泛函理論（DFT）的方法和通過可極化連續體模型（PCM）研究的溶劑效應。
化學家的價鍵理論指南 包含以下資訊：
- 撰寫和表示價鍵波函數、行列式之間的重疊，以及使用精確哈密頓量的價鍵形式主義
- 生成一組價鍵結構，並將分子軌道-配置互動波函數映射到價鍵波函數中
- 價鍵理論的“失敗”，例如雙氧分子的三重基態，以及這些失敗是否“真實”
- 自旋哈密頓量價鍵理論及其在有機自由基、雙自由基和多自由基中的應用
化學家的價鍵理論指南 是一本對於不一定是理論專家的化學家來說，卻對量子化學有一定背景的主題必備參考書。該文本也適合高年級本科生和研究生在價鍵理論的高級課程中使用。
作者簡介
Sason Shaik is a Saerree K. and Louis P. Fiedler Emeritus Professor of Chemistry at the Hebrew University. He has developed a number of new paradigms and concepts using valence bond theory and participated in the initiation of various valence bond methods.
David Danovich is a senior computational chemist at the Institute of Chemistry in the Hebrew University, and an expert on VB calculations
Philippe C. Hiberty is an Emeritus Director of Research at the Centre National de la Recherche Scientifique in the Université Paris-Saclay. He has developed the Breathing-Orbital VB method.
作者簡介(中文翻譯)
Sason Shaik 是希伯來大學的 Saerree K. 和 Louis P. Fiedler 名譽化學教授。他利用價鍵理論開發了多個新的範式和概念，並參與了各種價鍵方法的啟動。
David Danovich 是希伯來大學化學研究所的高級計算化學家，並且是 VB 計算的專家。
Philippe C. Hiberty 是巴黎薩克雷大學國家科學研究中心的名譽研究主任。他開發了呼吸軌道 VB 方法。
