Computational Methods in Photochemistry

ISBN-13: 9780367392918 / Angielski / Miękka / 2019 / 517 str.

Andrei G. Kutateladze

Opis

A concentrated source for the most recent computational methods as applied to organic photochemistry, this guide The book contains a historical perspective on the development of early semi-quantitative and quantitative methods in organic photochemistry.

Spis treści

Some Theoretical Applications in Organic Photochemistry. Excited State and Open Shell Examples. Computational Investigation of Photochemical Reaction Mechanisms. Spin-Orbit Coupling. Photochemistry from First Principles and Direct Dynamics. The Study of Nitrenes by Theoretical Methods. Semiempirical MR-CI Calculations for Organic Photoreactions. Natural Bond Orbital Analysis of Photochemical Excitation, with Illustrative Applications to Vinoxy Radical. A Theoretical Approach to Solid State Organic Photochemistry; Mechanistic and Exploratory Organic Photochemistry.

O autorze

Andrei G. Kutateladze