Cem 484: Molecular Thermodynamics Prof. Liddick Office: NSCL 1006 - PowerPoint PPT Presentation

Cem 484: Molecular Thermodynamics

 Prof. Liddick  Office: NSCL 1006  Email: liddick@chemistry.msu.edu  Office hours:  Tues. 8 – 9:30 am  Wed. 1:30 – 3:00 pm Molecular Thermodynamics CEM 484 2

TAs and office hour  TAs  Jared Hansen  Zhongqi Jin  Recitations  Sec 1, Rm. 110 – Thurs. 10:20 am – 11:10 am, JH  Sec 2, Rm. 109 – Wed. 9:10 am 10:00 am, JH  Sec 3, Rm. 109 – Fri. 11:30 am – 12:20 pm, ZJ  Sec 4, Rm. 109 – Fri. 9:10 am – 10:00 am, ZJ Molecular Thermodynamics CEM 484 3

Grading scale  Final grade based on average of Avg. Grade in-class exams >85 4.0  Exams – 4 in-class exams 80 – 84.9 3.5 All exams are cumulative  75 – 79.9 3.0 Extra credit questions on each exam  65 – 74.9 2.5  Iclicker – treated as extra credit 60 – 64.9 2.0 and added to final score 55 – 59.9 1.5  Attendance (class and recitation) 50 – 54.9 1.0 is not mandatory – but can help <50 0.0 Molecular Thermodynamics CEM 484 4

Syllabus  Webpage - http://www2.chemistry.msu.edu/courses/cem484/index.html  Three main topics in cem 484 Molecular spectroscopy  Statistical Thermodynamics  Thermodynamics   Link between the concepts from introductory chemistry (macroscopic) and studies from cem 483 (microscopic) Molecular Thermodynamics CEM 484 5

Connections – simple gas molecules Microscopic Macroscopic Quantum mechanics Chemical   Thermodynamics Molecular Orbital  diagrams Gases characterized by  P,V,T H 2  Heat capacities  Want to know how to go between these two regimes  Basis of modern chemistry  Molecular Thermodynamics CEM 484 6

Connections – simple gas molecules Microscopic Macroscopic H 2 atom Chemical Thermodynamics   What is the structure, Is a chemical reaction   nature of bonding and allowed? energy states? Where is the equilibrium?  Verified with measurements  Does it release heat?  – molecular spectroscopy How can it be manipulated?  System Surroundings Molecular Thermodynamics CEM 484 7

Connections Quantum Mechanics Thermodynamics State of system is completely Two bodies in thermal   defined by its wavefunction, equilibrium are at the same Physical observables replaced by  temperature operators Conservation of energy  Can only measure eigenvalues of  D U univ = D U sys + D U surr  operator No real process is reversible Average value of an observable   – D S univ > 0 corresponds to operator Wavefunction of system can  Entropy of a pure perfect  evolve in time substance at 0 K = 0. Molecular Thermodynamics CEM 484 8

Connections – simple gas molecules Microscopic Macroscopic H elec + H vib + H rot  Chemical predictions from  thermodynamic state functions D U sys – internal energy  D H sys – enthalpy UV/Vis spectroscopy   D S sys – entropy Electronic states   D A sys – helmoltz free energy IR spectroscopy   D G sys – gibbs free energy  Vibrational and rotational  Measure / assign some and states  use reaction to predict Microwave spectroscopy  remainder Rotational states  Molecular Thermodynamics CEM 484 9

Overview Chemical Molecular Thermodynamics Spectroscopy Statistical Energy Heat Mechanics Levels Capacities Molecular Thermodynamics CEM 484 10