通过电子结构方法研究化学。

简介：
Exploring Chemistry with Electronic Structure Methods, Second Edition, authored by James B. Foresman and Eleen Frisch, published by Gaussian, Inc., USA, in 1996, presents a comprehensive introduction to the capabilities of Gaussian. Specifically, it details the application of Gaussian for conducting investigations into molecular energies and structures, alongside analyses of transition state energies and structures and chemical bonds and reactions energies. Furthermore, it explores molecular orbital dipole and multipole moments, as well as atomic charges and potentials, vibrational frequencies, infrared and Raman spectra, nuclear magnetic susceptibility and hyperpolarizability, and thermodynamic properties. The text also encompasses calculations simulating systems within both gaseous and solution phases – examining both ground and excited states. Gaussian serves as a robust instrument for studying phenomena such as substituent effects, reaction mechanisms, potential energy surfaces, and excited state energies. The book’s structure is organized into an introductory preface followed by a foundational section covering basic concepts and techniques. This section is then subdivided into three chapters: a discussion of computational models, an examination of single-point energy calculations, and an exploration of geometry optimization. A subsequent chapter focuses on frequency analysis. The work proceeds into a second part dedicated to various computational chemistry methods which includes chapters detailing the influence of core levels on electronic structure; guidance on selecting appropriate theoretical methods; and techniques for achieving high-precision calculations. The following sections delve into practical applications through case studies examining reactions and reactivity; explorations of excited states; and analyses within solution environments. Finally the text concludes with supplementary appendices providing theoretical background information alongside guidance on utilizing Gaussian input formats effectively.