ESS 252: First Principles Geochemistry

Edwin Schauble


Class Meets Wednesday 2:30-3:50pm in Geology 5644


Basic UNIX/Linux guide: (Word Document)
Guide to VI -- a text editor on brainbug.

Files for Homework 1:
    Copy of homework: (Word Document)
    Gaussian03 calculation of the electronic energy of H2 with the STO-3G basis set
         Input file (make sure to save as a text file).
        Output file (should match your own result).

Files for Homework 2:
    Copy of homework (Word Document)
    Input Files: H2O_STO-3G.com, H4SiO4_D2d_STO-3G.com
    Accompanying papers: Gibbs&Newton_1980, Trainor_et_al_2000 (pdf format)
   
Files for Homework 3:
    Copy of homework (Word Document)
    Accompanying papers: Scott&Radom_1996, CO2_IR_spectrum, Pye_and_Rudolph_1999 (pdf format)
    Supplemental paper: Vibrational Analysis in Gaussian -- J.W. Ochterski (linked from Gaussian.com)
   
Files for Homework 4:
    Copy of homework (Word Document)

Files for Homework 5:
    Copy of homework (Word Document)
    Accompanying papers: Reinger&Arnold 1994, Lovejoy&Hanson 1996, Jayne et al. 1997, Ignatov et al. 2004
    Input files: H2SO4_TS_B3631Gdp.com, H2SO4.H2O_TS_B3631Gdp.com

Files for Homework 6:
    Copy of homework (Word Document)
    Accompanying paper: Andrault et al., 2003
    Output file (should match your own result).


ESS 252 SYLLABUS
(1-17-06 draft)

    Classwork and grading will consist mainly of homework and a multi-week final project and presentation. Lectures will focus on reviewing and introducing new practicum topics.

1/13/06 – Introduction, Atomic orbitals and Gaussian basis sets
    HW 1: Gaussian basis sets and hydrogen orbitals.

1/18/06 – Hartree-Fock theory, structure of Gaussian output files. Properties following from the 1st derivatives of the energy, geometry optimization.
    HW 2: Geometry optimization

1/25/06 – 2nd and 3rd derivatives of the energy: vibrational frequencies, stationary points, Raman and infrared spectroscopy.
    HW 3: Vibrational frequencies and transition states.

2/1/06 – Thermodynamics in the gas phase. Improving accuracy beyond Hartree-Fock.
    HW 4: Thermochemistry of methanogenesis.

2/8/05 – Kinetics and reactivity
    HW 5: Kinetics -- Transition State Theory (due 2/24/06)

2/15/06 – Solutions: explicit solvation and implicit solvation.

2/22/06 – Crystals: space groups, planewave methods; crystal energies and geometry optimization.
    HW 6: Modeling crystals with plane-wave basis sets

2/29-3/24/06 – Special topics / Class projects