Molecular orbital calculations based on semi-empirical, ab initio, and DFT methods

Physical Chemistry | 8th Edition | ISBN: 9780716787594 | Authors: Peter Atkins, Julio de Paula

Problem 11.18 Chapter 11

Physical Chemistry | 8th Edition

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Physical Chemistry | 8th Edition | ISBN: 9780716787594 | Authors: Peter Atkins, Julio de Paula

Physical Chemistry | 8th Edition

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Problem 11.18

Molecular orbital calculations based on semi-empirical, ab initio, and DFT methods describe the spectroscopic properties of conjugated molecules a bit better than simple Hckel theory. (a) Using molecular modelling software2 and the computational method of your choice (semi-empirical, ab initio, or density functioncal methods), calculate the energy separation between the HOMO and LUMO of ethene, butadiene, hexatriene, and octatetraene. (b) Plot the HOMOLUMO energy separations against the experimental frequencies for * ultraviolet absorptions for these molecules ( 11.15). Use mathematical software to find the polynomial equation that best fits the data. (c) Use your polynomial fit from part (b) to estimate the frequency of the * ultraviolet absorption of decapentaene from the calculated HOMOLUMO energy separation. (d) Discuss why the calibration procedure of part (b) is necessary.

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Chemistry Skills and Reasoning 1 Week 10 Chapter 13: Gases - Gases uniformly fill the container, mixes completely with any other gas, and exerts pressure on its surroundings - Barometer is a device used to measure atmospheric pressure - Boyle”s Law: pressure and volume are inversely related - P1V1 = P2V2 - Charles’ Law: volume and temperature are directly...

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Chapter 11, Problem 11.18 is Solved
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Textbook: Physical Chemistry
Edition: 8
Author: Peter Atkins, Julio de Paula
ISBN: 9780716787594

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Molecular orbital calculations based on semi-empirical, ab initio, and DFT methods

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