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Assignment-Math&Compu Methods

The document outlines the M.Sc. Chemistry Semester-II Sessional/Assignment Examination for the course MCH-206, focusing on Mathematical and Computational Methods in Chemistry. It includes various mathematical problems such as finding the Laplacian operator, Fourier sine transforms, eigenfunctions, and evaluating integrals, as well as computational programming concepts in C. The examination consists of multiple assignment sections covering both theoretical and practical applications of mathematical methods in chemistry.

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Naeem Rehman
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3 views2 pages

Assignment-Math&Compu Methods

The document outlines the M.Sc. Chemistry Semester-II Sessional/Assignment Examination for the course MCH-206, focusing on Mathematical and Computational Methods in Chemistry. It includes various mathematical problems such as finding the Laplacian operator, Fourier sine transforms, eigenfunctions, and evaluating integrals, as well as computational programming concepts in C. The examination consists of multiple assignment sections covering both theoretical and practical applications of mathematical methods in chemistry.

Uploaded by

Naeem Rehman
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
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M.Sc.

Chemistry, Semester- II
Sessional/Assignment Examination
MCH-206: Mathematical & Computational Methods in Chemistry

MATHEMATICAL PORTION

AS-1 (a) What is Laplacian Operator?

(b) If 𝜙 = 2𝑥 2 𝑦 − 𝑥𝑧 3 , find
(i) ∇ϕ
(ii) ∇2 ϕ

(c) Prove Cayley Hamilton’s theorem for the matrix 𝐴, where


cos 𝜃 sin 𝜃
𝐴=[ ].
− sin 𝜃 cos 𝜃
Hence, find 𝐴−2.

AS-2 (a) Find Fourier sine transform of 𝑒 −𝑥 , 𝑥 ≥ 0.

(b) Find the inverse Laplace transforms of


(i) 1
𝑆
(ii) (4𝑆2+25)
(7−𝑆)
(iii) 𝑆 3/2

AS-3 (a) A particle in a 1-D box of length ‘a’ is described by the normalized wave function:

2 𝑛𝜋𝑥
𝜓(𝑥) = √ sin ( ),0 ≤ 𝑥 ≤ 𝑎
𝑎 𝑎
What is the probability that the particle is found in the central third of the box, if it is in the
ground state (n=1)?

d
(b) Find out which of the following functions is an eigenfunction to the operator, dx . Also
evaluate corresponding eigenvalue.
i) sin 𝑘𝑥
2
ii) 𝑒 −𝛼𝑥
iii) 𝑘𝑥 3
iv) sin2 𝑥

Page 1 of 2
M.Sc. Chemistry, Semester- II
Sessional/Assignment Examination
MCH-206: Mathematical & Computational Methods in Chemistry

AS-4 Evaluate ∫(4,2)[(𝑥 + 𝑦)𝑑𝑥 + (𝑦 − 𝑥)𝑑𝑦] along a straight line from (1,1) to (1,2) then to (4,2)
(1,1)

AS-5 (a) Find 𝐹(𝑥, 𝑦) = 𝑐 form of solution for the differential equation:
(2𝑥 3 + 𝑦 3 )𝑑𝑥 − 3𝑥𝑦 2 𝑑𝑦 = 0

(b) Express 4𝑥 3 − 3𝑥 2 + 2𝑥 + 1 in terms of a Legendre polynomials

Computational Methods

AS-6 (a) What are arrays? Write any program in C using arrays explaining the advantages and
potential application of arrays.

(b) What is looping in C? What are the advantages of looping?

(c) Explain the term Main Function in C programming

AS-7 What do these loops print?

(a) for(i = 100; i >= 0; i = i - 7)


printf("%d\n", i);
(b) for(i = 2; i < 100; i = i * 2)
printf("%d\n", i);

(c) for(i = 0; i++ < 10; )


printf("%d\n", i);

(d) for(i = 1; ++i <= 10; )


printf("%d\n", i);

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