Experimental and Computation Vibration-Rotation Spectroscopy for Carbon Monoxide Through the Use of High-Resolution Infrared (IR) Spectra Introduction: The goal of this experiment is to study the most precise way of measuring molecular bond lengths and introduction to computational software used for studying molecular properties. This is of interest in that the instrument to being used, a Fourier-transform infrared (FT-IR) spectrometer, can measure the vibrational and rotational transitions of the fundamental and first overtone of CO. Through this experiment the objective is to collect data from the aforementioned instrument in order to determine vibrational and rotational spectroscopic constants and CO’s bond length, then to compare …show more content…
- Example calculation for the determination of values for Be and e. - Example calculation for the determination of values for e and exe. - Example calculation for the determination of values for Ie, Io, I1, and I2. - Example calculation for the determination of values for re, r0, r1, and r2. - Conversion of units from GHz to cm-1 for Be - Error analysis obtained through Table Curve was base on the fitting of equation 2040 in their data base ( ), this gave direct values for the vo quantities and De was obtained by taking an average of the “d” constants divided by 4 from the relating equation - Error analysis of Bo, B1, and B2 is also based on values coming from Table Curve will error being the same for all of them. - Error analysis of Be and …show more content…
For this reason it is such that very little could be done to correct error within this experiment other than to upgrade and ensure proper maintenance of the equipment and apparatus. For the main part the error comes from the non-ideal behavior of the CO in response to the stretching of its triple bond. As opposed to the situation of the rigid rotor, when an actual molecule is stretched to a certain point the bond disintegrates rather than following the ideal path. It seems that for the most part the calculated values measured up fairly well when compared to those in the literature, in some cases better than the Gaussian 98’ computer program’s values. This is due to the fact that the computer program has values that follow specific criteria, and under real circumstance the behavior of a molecule doesn’t always follow this assumed path. The error determined by the error analysis for B which effected following values was of some concern, however this could be alleviated by choosing a better fitting equation for the data with regards to both sets of data. With this in mind the outcome of the experiment is satisfactory as far as calculated values and gained experience is
Simeen Sattar; Unified Kinetics and Equilibrium Experiment: Rate Law, Activation Energy, and Equilibrium Constant for the Dissociation of Ferroin 2011, 88, 457-460
Infra-red spectroscopy was first used in 1950's by Wilbur Kaye. He designed a machine that tested the near-infrared spectrum and was able to provide the theory to describe the results. There have been many advances in the field of IR Spec, the most applicable was the application of Fourier Transformations. ”The Fourier Transform is a tool that breaks a waveform (a function or signal) into an alternate representation, characterized by sine an...
David and John Free. (26 Nov 2006). MadSci Network: Chemistry. Retrieved on March 6, 2011, from http://www.madsci.org/posts/archives/2007-02/1171045656.Ch.r.html
This specific lab will focus on the two main variants of Atomic Absorption Spectroscopy: flame AA spectroscopy, and spectroscopy using a graphite furnace. The lab will also introduce and teach how to deal with both systematic and random error when using Atomic Absorption Spectroscopy.
In this experiment, we computationally predicted the dipole moments of 5 different analyte molecules using the program Spartan. We constructed the molecules online as the program then calculated their dipole moments (polarity). We then experimentally determined the 5 analyte molecules retention factors using the TLC method in the lab. Polarity in organic chemistry refers to a separation of electric charge leading to a molecule having an electric dipole moment1. To determine whether a molecule is polar or nonpolar depends on a molecules structure. This is done by comparing the electronegativity’s of each element in the molecule that are bonded to each other. If a molecules dipole moment eliminates each other due to its symmetrical shape, it is considered to be
Polman, H., Orobio De Castro, B. & Van Aken, M. A.G. (2008). Experimental Study of the
The purpose of the experiment is to study the rate of reaction through varying of concentrations of a catalyst or temperatures with a constant pH, and through the data obtained the rate law, constants, and activation energies can be experimentally determined. The rate law determines how the speed of a reaction occurs thus allowing the study of the overall mechanism formation in reactions. In the general form of the rate law it is A + B C or r=k[A]x[B]y. The rate of reaction can be affected by the concentration such as A and B in the previous equation, order of reactions, and the rate constant with each species in an overall chemical reaction. As a result, the rate law must be determined experimentally. In general, in a multi-step reac...
VMD can be useful to a range of audience, molecular structural data obtained from VMD can be integrated with bioinformatics, which will then provide useful information to researchers of biological system, not only individuals involved with the field of biological science, but also theoretical and experimental researchers of chemical science can utilize the information to scrutinize the chemical structure of molecules. It can also be used in educational institutions to display molecules in a very descriptive manner to students, to give them a broader idea of the structural function.
23. S. Alwarappan, S. Boyapalle, A. Kumar, C.-Z. Li and S. Mohapatra, J. Phys. Chem. C, 2012, 116, 6556–6559
Not knowing how to calculate the molecular formulas, and not even knowing what molecular formulas are for that matter, proved to be a challenging obstacle for Lavoisier to overcome. Once it was proved that compound atoms had fixed and definite compositions, the first molecular formulas emerged. Oddly, it was John Dalton, a physicist, who discovered the first molecular formulas (Salzberg, 209). Dalton did this by calculating atomic weights through selective interatomic repulsions, and from these repulsions he derived the first molecular formulas. Although it is odd that a physicist derived the formulas used in chemistry, this shows how empirical and molecular formulas have always been necessary in all the
Please choose one of the molecules that we learned about in the readings, and describe it.
Procedure: Hirko, R. Chemistry 112L General Chemistry I Laboratory, Ninth Edition; bluedoor: Minneapolis, 2015; Experiment 1.
Thickett, Geoffrey. Chemistry 2: HSC course. N/A ed. Vol. 1. Milton: John Wiley & Sons Australia, 2006. 94-108. 1 vols. Print.
de Beer, FC. du Plessis, MM. Liebenberg, A & Moloi,R. 2005. Only study guide for DVA 202-U. Pretoria: University of South Africa
V. Amarnath, D. C. Anthony, K. Amarnath, W. M. Valentine, L. A. Wetterau, D. G. J. Org. Chem. 1991, 56, p. 6924-6931.