(1) V(5th Sm.
)-Chemistry-H/DSE-A-2/CBCS
2021
CHEMISTRY — HONOURS
Paper : DSE-A-2
(Applications of Computers in Chemistry)
Full Marks : 50
The figures in the margin indicate full marks.
Candidates are required to give their answers in their own words
as far as practicable.
Answer question no. 1 and any eight questions from the rest.
1. Answer any ten questions : 1×10
(a) Assuming mixed mode expressions, find the value of the expressions :
(i) 2*6/5 (ii) 7./(4*2.)
(b) Write logical expression to express the following condition :
X is greater than 20 or is equal to 5.
(c) Locate error in the following IF-THEN construct :
If (a > b)PRINT*, ‘a > b’
END IF
(d) Correct the following invalid logical statement :
IF(I==J)THEN
P=Q+R
IF(K==M)THEN
S=V+T
(e) State TRUE or FALSE :
(i) .NOT. is a binary logical operator in FORTRAN.
(ii) .NEQV. is a binary logical operator in FORTRAN.
(f) If a = 15.0, c = 6.0, d = 4.0, x = 3.0 and y = 4.0, evaluate the following as TRUE or FALSE :
a – 5.5 >= 9.5 .OR. c < d .AND. x >= y
(g) Formulas in Excel always begins with sign.
(h) What is the syntax in Excel for finding the cumulative distribution function using standard normal
distribution?
(i) What are Type - I and Type - II error in Hypothesis testing?
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V(5th Sm.)-Chemistry-H/DSE-A-2/CBCS (2)
(j) When do you need to include subprogram in your program?
(k) In F-statistics, F = s12/s22, where the terms have their usual significance. What is the relation
between s1 and s2.
(l) How will the nature of normal distribution change if we increase standard deviation keeping mean
constant?
2. (a) The following are mathematical expressions and corresponding incorrect FORTRAN expressions.
Write the correct FORTRAN expressions :
2
a
(i) A/(B + C) **2
bc
n 1
x
(ii) (X/Y)**N 1
y
a2
(iii) SQRT A **2/ B + C
bc
(b) Use built-in or Library FUNCTION in the following translation into FORTRAN :
sin x e x y
(i) (ii) 3+2
| y | cos z x y
3. (a) Suppose A, B, J and K contain the following values : A = 2.7, B = 3.5, J = 3 and K = –2. Find the
values of X and L after each pair of statements :
(i) X = A + J*K**2 + B
L = A + J*K**2 + B
(ii) X = ABS(A–J*B)/5
L = ABS(A–J*B)/5
(b) Suppose A and B have the following values : A = 2.5 and B = 3.5. Find the values of A and B
as a result of the following program segments :
(i) A = B
B=A
(ii) T = A
A=B
B=T 3+2
(3) V(5th Sm.)-Chemistry-H/DSE-A-2/CBCS
4. How can you determine the concentration of species in an aqueous solution containing 0.010 mole NH 3
in 1.000 L using the Solver function of Microsoft Excel. Give stepwise procedure. Given;
The binary equilibrium is,
–
NH3 + H2O NH4+ + OH , Kb = 1.75×10–5 at 298 K
–
H2O H+ + OH , Kw = 1.00×10–14 at 298 K 5
5. (a) What is Excel’s NORM.DIST ( ) function. Write down the syntax of this function including
arguments. How is it different from NORM.S.DIST ( ) function?
(b) Calculate the values of PDF and CDF when x = 33 for normally distributed data with mean = 35
and standard deviation = 2. 3+2
6. In a titration of a weak acid, let ‘x’ denotes the volume of the base and ‘y’ the second derivate of
the volume of the acid with respect to pH. Then in the vicinity of y = 0 (the equivalence point), ‘y’
should be a linear function of ‘x’. Now for the following 10 experimental data, give the stepwise
procedure (Excel) for determination of 95% confidence limit for the equivalent volume of base.
x, ml 30·64 30·68 30·75 30·79 30·82 30·89 30·96 31·00 31·07 31·13
y, ml –1·486 –1·137 – 0·781 – 0·262 – 0·180 0·080 0·383 0·393 0·623 1·202
Given : t0.95,8 = 2·306
M = infinity because y = 0 is a theoretical point. 5
7. The CdSe content (g/L) of six different samples of nanocrystals was measured by 2 different methods.
Check whether the two methods differ significantly at the 95% confidence level or, not. Provide the
step by step excel procedure. (Given : t0.95, 5 = 2.57) 5
Sample Method 1 (Anodic Stripping) Method 2 (Atomic Absorption)
A 0·88 0·83
B 1·15 1·04
C 1·22 1·39
D 0·93 0·91
E 1·17 1·08
F 1·51 1·31
8. A certain steel is graded according to the results of three tests. The tests are :
(a) Carbon content < 0·7%
(b) Rockwell hardness > 50
(c) Tensile strength > 30,000 kilos/cm
The steel is graded 10 if it passes all three tests, 9 if it passes only tests 1 and 2, 8 if it passes only
test 1, and 7 if it passes none of the tests. Obtain a flowchart corresponding to this statement of the
problem. Write a FORTRAN program corresponding to this flowchart. 5
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V(5th Sm.)-Chemistry-H/DSE-A-2/CBCS (4)
9. You are required to find a polynomial fit of the type y = ax2 + bx + c for a set of data (xi, yi). For
this purpose, find the following :
(a) sum of squared residuals
(b) conditions to be obeyed by the best fit line
(c) using the above conditions we arrive at three equations
a x i4 + b x i3 + c x i2 = x i2 y i
a x i 3 + b x i2 + c x i = x iy i
axi2 + b xi + nc = y i
Arrange these equations in matrix form and write down the step by step EXCEL procedure for finding
out a, b and c. 1+1+3
10. (a) Write a FORTRAN program to read two one-dimensional arrays of integers and print a third array
which is the union of the two arrays and the intersection of the arrays.
(b) Write a FORTRAN program to find the sum of squares of elements on the diagonal of a square
matrix. 3+2
2
dx
11. Using Trapezoidal rule in Microsoft Excel, evaluate the definite integral 1 x . What will be the value
1
of the same integral using Simpson’s 1 rd rule? Using five point calculation for both cases, determine
3
different Excel quantities using calculator. 5
12. (a) The force f due to gravity between two bodies of masses m1, m2 is given by
f = Gm1m2 / r2
where G = 6·673E – 11, r is the real distance (in meters) between the two bodies and m1 and m2
are in kg. Write a REAL function in FORTRAN to evaluate f. G should be defined as a parameter.
(b) Write a FORTRAN function which calculates and returns the distance between any two points
whose coordinates are (x1, y1), (x2, y2). 3+2
13. (a) Write a FORTRAN program to check whether 2 matrix commute with each other, i.e., whether
AB = BA or not.
(b) What does the following program segment execute?
T = A(1)
DO 100 K = 1, N – 1
A(K) = A(K + 1)
A(K + 1) = T
100 CONTINUE
A(N) = T 2+3
