ps2 - free energy of reaction. (c) Compare your...

Info iconThis preview shows pages 1–2. Sign up to view the full content.

View Full Document Right Arrow Icon
10.675 Homework #2 due 10/7/04 (Note: Do not wait until the day before to start these runs.) 1) For the following gas-phase reaction: H 2 + I 2 Æ 2 HI (a) First optimize each structure using Hartree-Fock, 3-21G, (RHF/3-21G) and calculate thermodynamic data by performing a frequency analysis, including the change in standard-state enthalpy and Gibbs free energy of reaction. (b) Using the checkpoint file that results from (a), perform a single point calculation using the basis sets assigned to your number (see next page). How does this change the standard-state enthalpy of reaction determined in (a)? (You need not perform another geometry optimization or frequency calculation. Note, in particular, to perform a frequency calculation, you must first perform a geometry optimization using the same method and basis set as in your frequency calculation. Why?) Also, perform optimizations using your method and report the differences in standard state enthalpies and Gibbs
Background image of page 1

Info iconThis preview has intentionally blurred sections. Sign up to view the full version.

View Full DocumentRight Arrow Icon
Background image of page 2
This is the end of the preview. Sign up to access the rest of the document.

Unformatted text preview: free energy of reaction. (c) Compare your thermodynamic and structural results with experimental data, for example from the CRC handbook or another source. 2) Compute the hydrogen bond energy of the gas-phase water dimer (2H 2 O H 2 O-H 2 O) using a method and basis set of your choice. Document the approach that you took and report the energy. Student 1 RHF/3-21G* Student 2 MP2/3-21G Student 3 BLYP/3-21G* Student 4 BLYP/3-21G** Student 5 BLYP/3-21G+ Student 6 BLYP/3-21G++ Student 7 B3LYP/3-21G Student 8 BPW91/3-21G Student 9 SPL/3-21G Student 10 RHF/6-31G Student 11 MP2/6-31G Student 12 BLYP/6-31G Student 13 BLYP/D95 Student 14 BLYP/6-31G* Student 15 BLYP/6-31G** Student 16 B3LYP/6-31G Student 17 BPW91/6-31G Student 18 SPL/6-31G Student 19 BLYP/6-31G+ Student 20 BLYP/6-31G++ Student 21 BLYP/6-31G*+ Student 22 BLYP/6-31G**++ Student 23 MP2/3-21G+ (Image by MIT OCW.)...
View Full Document

Page1 / 2

ps2 - free energy of reaction. (c) Compare your...

This preview shows document pages 1 - 2. Sign up to view the full document.

View Full Document Right Arrow Icon
Ask a homework question - tutors are online