Experiment 3

submit the requested  data here

Rovibronics HCl

Experiment 37 p 416 textbook

1-read the material, find what instruments are available in the lab etc.

2. identify your goals and the goals you identified in the class discussions

3. prepare the procedures for measurements and prepare the methods for data analysis and modeling

4. start experimental and modeling work

5. review the goals and tasks

6. prepare the report

 

YOU NEED
TO SHOW ME YOUR PRELABS

BEFORE GOING

INTO
THE LAB

 
    FTIR -old data October 18  1 2 (ASCI files) OLD MATERIAL

File HCandDCl_FTIR

January09

HCl   DCl    November 9 2010

HCl DCl fall 2010  1 2 3 4 5          

HCl DCl  group 2 1 2 3

HCl DCl January 2011 first group 

HCl DCl January 2011 second group

FTIR group 4  1 2

FTIR instrument Mattson Satellite

Setup      IRCell

ircell

files last experiment  April 08

1 (dam.tbl)

 

ADDITIONAL INFORMATION:

(1) Extraction of physical parameters:

MathematicaROT-1

FIRST CHECK THIS:
Mathematica HCl-2

(2) Additional assignment (see e-mail)

Calculations of Rovibrational (rotational) populations-Boltzman/exponential

-Introduction Mathematica .nb file

Rotational-temperature-workshop

(3)FOR EVALUATIONS AND CxC SEE the CXC BOX

(4)

Instructions for the use of Gaussian program will be given in the class

(5) Mathematica HCl Morse part 2

(6) computations- see handouts for computational determination of molecular constants and vice versa

hcl.log

WORK WITH hcl- t-file

see the handouts

 

input: hcl-t .gjf  find potential surface:

(MO energy units1hartree =27.2 eV)

output hcl-t   .log

Use energies:

(to plot potential curve)

CCSD(T)=-460.2623687,-460.3163769,-460.3389662,-460.3429864,-460.3362496,-460.3235915,-460.3080255,-460.2914231,-460.2749416\

 

 

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