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Physical Chemistry I, (10802) - Homework FOCUS 7 Quantum Theory 7D - Hand Your Homework Paper To T.A Due: April 27 (Mon.), by 17:00 PM

This document contains the questions and solutions for the homework assignment on quantum theory for Physical Chemistry I. Students are instructed to submit their homework to teaching assistant Shen Boyue by April 27 at 5:00 pm. The homework contains 3 questions: 1) Calculate the normalization constant for a wave function of a particle in a 1D infinite square well. 2) Find the expectation values and standard deviation for position of a particle in the first excited state of a 1D square well. 3) Use the particle in a box model to calculate energy levels and absorption wavelength for an electron transition in the π-network of 1,3,5-hexatriene.

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94 views

Physical Chemistry I, (10802) - Homework FOCUS 7 Quantum Theory 7D - Hand Your Homework Paper To T.A Due: April 27 (Mon.), by 17:00 PM

This document contains the questions and solutions for the homework assignment on quantum theory for Physical Chemistry I. Students are instructed to submit their homework to teaching assistant Shen Boyue by April 27 at 5:00 pm. The homework contains 3 questions: 1) Calculate the normalization constant for a wave function of a particle in a 1D infinite square well. 2) Find the expectation values and standard deviation for position of a particle in the first excited state of a 1D square well. 3) Use the particle in a box model to calculate energy levels and absorption wavelength for an electron transition in the π-network of 1,3,5-hexatriene.

Uploaded by

張湧浩
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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Physical Chemistry I, (10802) | Homework FOCUS 7 Quantum theory 7D |

Hand your homework paper to 物化一T.A 沈伯叡 (CH231)


Due: April 27 (Mon.), by 17:00 pm

1. The function ψ 1 is an acceptable wave function for the particle in the one

dimensional infinite depth box of length L. Calculate the normalization constant C.

ANS: 1 1 2

2

3 4 5 3 2 5 30

30
C

2. The normalized wavefunction for particle in the one dimensional box at first excited state, n = 2

is , ψ sin . Find the expectation values x and x 2 . What is its standard

deviation for position ?


∗
ANS: 〈 〉 ∙
x2 x sin 2 a x  cos 2 a x 
using the standard integral  x sin a x dx 
2
4

4a

8 a2
⁄ ⁄
〈 〉 0
⁄ ⁄

2
0 0 0
4 32 32 2

〈 〉 ∗
∙
x3 x 2 sin 2 a x  sin2 a x  x cos 2 a x 
using the standard integral  x 2 sin2 a x dx    
6 4a 8 a3 4 a2
⁄ ⁄ ⁄
〈 〉
⁄ ⁄ ⁄

The standard deviation for position

2 2 2
1
〈 2〉 〈 〉2
3 2 2 4

1 1
0.266
12 8

3. Using the particle in the box model, calculate the energy levels of the π-network in 1,3,5-n-
hexatriene C6H8 [n-butadiene, C4H6.] To calculate the box length, assume that the molecule is
linear and use the values 135 and 154 pm for C=C and C–C bonds. What is the wavelength of
light required to induce an electron transition from the HOME state to the excited LUMO state?
ANS: For n-hexatriene C6H8, L = 3*135 pm + 2*154 pm = 713 pm
The energy levels of the π-network with 6 p electrons based on one-dimensional particle in the box
.
model: 1.185 10
. .

6 π-electron occupied n = 1, 2, 3. The absorption occurs with an electron transition from the HOME
state (n=3) to the excited LUMO state (n=4).
∆ 2 1 1.185 10 8.296 10
1.986 10
λ 2.394 10 239.4 nm
∆ 8.296 10
(For λ expt 258 nm, the box length should be L = 740 10 )

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