化学特別講義Ⅳ - 理学系研究科 - 東京大学授業カタログ

化学特別講義Ⅳ

化学特別講義Ⅳ／ Special Lecture on Advanced Chemistry IV "Introduction to Quantum Chemistry Calculations"

Are you interested in learning how to run a calculation to determine a reaction energy? Do you want to predict which of several catalysts would be the most beneficial for a given reaction? Do you need to know how to predict which isomers are present after a reaction? Are you interested in predicting (or assigning) a spectrum (such as UV-Vis, IR, or NMR) for a particular molecule or nanoparticle? This class will discuss theoretical methods that can be used to complement experimental research.

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授業計画

Planned topics: (Note: You do not need to understand these terms prior to the lectures.) • Potential energy surfaces • Geometry optimization and frequency calculations • Relative isomer energies • Reaction energies and barrier heights • Born-Oppenheimer approximation • Hartree-Fock theory • Basis sets • Orbitals and the LCAO approximation • Restricted vs. unrestricted wavefunctions • High accuracy electron correlation methods (perturbation theory, configuration interaction, coupled cluster) • Multireference methods • Density functional theory (DFT) • Excited state calculations and spectroscopic properties (including TDDFT) • Condensed phase calculations (both implicit and explicit solvent) • Charge partitioning methods • Electrostatic potentials In particular, we will discuss the advantages and limitations of these various methods.

授業の方法

集中講義 / Intensive Lecture

成績評価方法

出席とレポート Attendance and Report

教科書

特になし　None

参考書

Recommended Reading: “Essentials of Computational Chemistry: Theories and Models” (Second Edition) by Christopher J. Cramer, Wiley, 2004 (reprinted in 2006, 2007, 2008).

履修上の注意

Lecturer：Prof. Christine Aikens（Kansas State University） Schedule: July, 16 and 17, 10：00～16：30（10：00～11：30, 13：00～14：30, 15：00～16：30）