Scribd
Upload
36 views2 pages

Problems 2 - 5: PDF 1: in Vivo

The document outlines the final exam replacement assignment for a quantum chemistry course, detailing submission guidelines and specific problems to solve. It includes true/false questions about harmonic oscillators and hydrogen atoms, calculations related to retinal and diatomic molecules, derivations of wavefunctions for particles on a circle, and probability calculations for electrons in hydrogenic atoms. Students are required to submit a single PDF document with their answers, including detailed workings for certain problems.

Uploaded by

dbghdrmfl
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
36 views2 pages

Problems 2 - 5: PDF 1: in Vivo

The document outlines the final exam replacement assignment for a quantum chemistry course, detailing submission guidelines and specific problems to solve. It includes true/false questions about harmonic oscillators and hydrogen atoms, calculations related to retinal and diatomic molecules, derivations of wavefunctions for particles on a circle, and probability calculations for electrons in hydrogenic atoms. Students are required to submit a single PDF document with their answers, including detailed workings for certain problems.

Uploaded by

dbghdrmfl
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 2

2021-1 양자화학 기말고사 대체 과제

담당교수: 양재성

[과제제출 시 주의사항]
 답안 왼쪽 상단에 학번과 이름 기재
 Problems 2 - 5: 풀이과정 자세히 작성
 PDF 통합본 1 개 제출

Problem 1. Answer the following questions True or False.


1-1) (2 points) The probability densities of a harmonic oscillator spread over a wider range as the
vibrational quantum number 𝑣𝑣 increases. The wavefunctions for a harmonic oscillator is given by
2 /2
𝜓𝜓𝑣𝑣 (𝑥𝑥) = 𝑁𝑁𝑣𝑣 𝐻𝐻𝑣𝑣 (𝑦𝑦)𝑒𝑒 −𝑦𝑦 .

𝑁𝑁𝑣𝑣 is the normalization constant. As 𝑣𝑣 increases, the Hermite polynomials 𝐻𝐻𝑣𝑣 (𝑦𝑦) become larger at
2
large displacements, so the wavefunctions grow large before the Gaussian function (𝑒𝑒 −𝑦𝑦 /2) damps
them down to zero. ( T / F )

1-2) (2 points) Consider an electron in a hydrogen atom with the angular part of its wavefunction given
by the spherical harmonic 𝑌𝑌2,−1 (𝜃𝜃, 𝜙𝜙). Because 𝑌𝑌2,−1 (𝜃𝜃, 𝜙𝜙) ∝ 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐, there is an angular node at
𝜃𝜃 = 𝜋𝜋/2, indicating that the probability of finding the electron anywhere in the xy-plane is maximum.
(T/F)

--------------------------------------------------------------------------------------------------------------------------------------
Problem 2. (9 points) When β-carotene is oxidized in vivo, it forms two molecules of retinal (vitamin
A), as shown below. The conjugated system of retinal consists of 11 C atoms and one O atom and can
be approximated by the particle-in-a-box model. In the ground state of retinal, each level up to n = 6
is occupied by two electrons, where n denotes the principal quantum number. Assuming an average
internuclear distance of 140 pm, calculate the wavelength of the radiation required to produce a
transition between the ground state and the first excited state.

--------------------------------------------------------------------------------------------------------------------------------------
Problem 3. In this problem, we’ll calculate the fraction of diatomic molecules in a particular vibrational
state at a temperature 𝑇𝑇 using the harmonic oscillator approximation. A fundamental equation of
physical chemistry is the Boltzmann distribution, which says that the number of molecules with an
energy 𝐸𝐸𝑗𝑗 is proportional to 𝑒𝑒 −𝐸𝐸𝑗𝑗/𝑘𝑘𝐵𝐵 𝑇𝑇 , where 𝑘𝑘𝐵𝐵 is the Boltzmann constant and 𝑇𝑇 is the kelvin
temperature. Thus, we write
𝑁𝑁𝑗𝑗 ∝ 𝑒𝑒 −𝐸𝐸𝑗𝑗/𝑘𝑘𝐵𝐵 𝑇𝑇
Using the fact that ∑𝑗𝑗 𝑁𝑁𝑗𝑗 = 𝑁𝑁, the fraction of molecules with an energy 𝐸𝐸𝑗𝑗 is given by

𝑒𝑒 −𝐸𝐸𝑗𝑗/𝑘𝑘𝐵𝐵 𝑇𝑇 𝑒𝑒 −𝐸𝐸𝑗𝑗/𝑘𝑘𝐵𝐵 𝑇𝑇
𝑓𝑓𝑗𝑗 = =
∑𝑗𝑗 𝑒𝑒 −𝐸𝐸𝑗𝑗/𝑘𝑘𝐵𝐵𝑇𝑇 𝑄𝑄(𝑇𝑇)
𝑄𝑄(𝑇𝑇) is a partition function.

3-1) (6 points) Using the geometric series ∑∞ 𝑗𝑗


𝑗𝑗=0 𝑥𝑥 = (1 − 𝑥𝑥)
−1
for |𝑥𝑥| < 1, show that 𝑓𝑓0 for a
1
harmonic oscillator with 𝐸𝐸𝑗𝑗 = �𝑗𝑗 + � ℎ𝜐𝜐 is
2
𝑓𝑓0 = 1 − 𝑒𝑒 −ℎ𝜐𝜐⁄𝑘𝑘𝐵𝐵𝑇𝑇

3-2) (3 points) In addition, show that 𝑓𝑓0 ≈ 1 at 300 K for a typical molecule, with 𝑣𝑣̅ = 1000 𝑐𝑐𝑐𝑐−1 .

--------------------------------------------------------------------------------------------------------------------------------------
Problem 4. (9 points) Derive the normalized wavefunctions and corresponding energies for a particle
of mass m travelling on a circle with a radius of r, by starting from the fact that the Hamiltonian for a
2 2
particle with the same mass moving in one dimension is 𝐻𝐻 � = − ℏ 𝑑𝑑 2 + 𝑉𝑉(𝑥𝑥).
2𝑚𝑚 𝑑𝑑𝑥𝑥

--------------------------------------------------------------------------------------------------------------------------------------
Problem 5. (9 points) Calculate the probability that an 1s electron of a hydrogenic atom C5+ ion will be
found within a distance 2𝑎𝑎0 from the nucleus.

--------------------------------------------------------------------------------------------------------------------------------------

You might also like