课程大纲

COURSE SYLLABUS

课程代码/名称

Course Code/Title

CHE5037/化学动力学和动态学

课程性质

Compulsory/Elective

专业课

课程学分/学时

Course Credit/Hours

2.00/32

授课语言

Teaching Language

英文

授课教师

Instructor(s)

姜洪岩

先修要求

Pre-requisites

物理化学 I

教学目标

Course Objectives

Chemical kinetics and dynamics remains one of the most exciting areas in modern chemistry. A student that

successfully completes this course will develop skills in methods that allow the quantitative description of

chemical change. While many portions of the undergraduate chemistry curriculum emphasize descriptive

and qualitative treatments, the present course develops a much more mathematical and computational

formulation. Students will learn to construct predictive models that describe the time evolutions of chemical

concentrations and other attributes of kinetic systems including ab initio theories of rate coefficients. In

addition, this class emphasizes traditional mass action kinetics and statistical rate theories as well as

molecular dynamics with emphasis on modern physical chemistry methods for examining molecular

processes.

教学方法

Teaching Methods

A student completing this course will learn to (1) compute the rates of chemical reactions using ab initio

data using statistical theories of reaction, transition state theory and RRKM theory, (2) analyse the

behaviour of complex reaction networks using methods such as sensitivity analysis, (3) construct kinetic

models to represent problems of interest in physical chemistry and catalysis, (4) role of molecular beam and

laser technologies in researching the processes of energy transfer, chemical reaction, and photodissociation.

The course will not emphasize the mathematical treatment of collisions. Instead, the students will learn a

more physically oriented view that allows the outcome of various processes to be predicted using simple

models.

教学内容

Course Contents

Section 1

Mass action kinetics. The construction of rate laws for elementary reactions

in gas phase systems is discussed. The structure of kinetic equations for multi-

step chemical mechanisms is presented including the role of conservation laws

and micro-reversibility. Approximate solutions of the kinetic equations using

the quasi-steady state approximation is presented. Network analysis and

sensitivity analysis is discussed for complex mechanisms. Models for chain

branching chemical reactions are presented. (4 credit hours)

Section 2

Evaluation of rate coefficients. Transition State Theory is derived for

bimolecular chemical reactions. A brief review of statistical thermodynamics,

kinetic theory of gases, and potential energy surfaces is presented as a

necessary introduction to the formalism. Additional topics of discussion

include the theory of quantum tunnelling, isotope effects, and thermodynamics

formulation. (4 credit hours)

Section 3

Unimolecular reactions and energy transfer. The RRKM theory of

unimolecular reaction rates is derived. The role of intramolecular and

intermolecular energy transfer is discussed. State counting algorithms are

introduced. (4 credit hours)

Section 4

Reactions in condensed phase environments. The theory of diffusion controlled

reactions is presented for chemical reactions occurring in solution phase.

Chemical reactions on catalytic surfaces is analysed. The rates of electron

transfer reactions in condensed phase is modelled using the Marcus theory of

electron transfer. (4 credit hours)

Section 5

Molecular Collision: Molecular collisions in the gas phase are introduced. The

idea of the collision cross section is used to describe chemical reaction and

energy transfer. The connection to rate coefficients is stated. (2 credit hours)

Section 6

Energy Transfer: Vibration. Vibrational energy relaxation in gas and

condensed phase is discussed. The role of vibrational energy transfer in a gas

phase environment is discussed. The single collision environment of molecular

beam is also discussed. (2 credit hours)

Section 7

Energy Transfer: Electronic. The quenching of electronically excited states is

analyzed using simple theories such as the Landau-Teller molecule. (2 credit

hours)

Section 8

Dynamical of Chemical Reactions: The properties of chemically reactive

molecular collisions are discussed. The connection between reactive cross

sections and reaction rate coefficients is given. The role vibrational energy in

promoting the reaction is analyzed using Polanyi’s rules. (4 credit hours)

Section 9

Molecular Beam Experiments: Modern experimental results involving crossed

molecular beams are reviewed. The state of present experimental capabilities is

discussed. The influence of reactant excitation and “reactive resonances” are

shown. (4 credit hours)

Section 10

Photodissociation Dynamics: The basic photochemical process of

photodissociation is presented. The angular and state distribution of the

products is show to reveal interesting aspects of the dynamical process. The

intramolecular dynamics of molecules is shown to strongly influence the

spectrum and decay dynamics of highly excited molecules. (2 credit hours)

…………

10.

课程考核

Course Assessment

出勤与课堂表现：20%；作业：30%；期末考试（开卷）：50%。

11.

教材及其它参考资料

Textbook and Supplementary Readings

Chemical Kinetics and Dynamics, by JI Steinfeld, JS Francisco, and WL Hase