9/8/2020

MATHEMATICAL TOOLS - I
CHEM. 325

VECTORS
• Vector: Physical quantity with direction, sense and
magnitude.
• Examples:

Position r
Velocity v
 
Linear momentum p  mv
  
Angular momentum
L r  p

Force
F  ma
• Coordinates: Any vector can be described by its
three coordinates in 3D.   

• Position vector: r  x i  y j  z k

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PROPERTIES OF VECTORS
x 
A. MATRIX NOTATION:   
r   y
 z 

B. MAGNITUDE: r  x 2  y 2  z 2
      
C. SUM: Let  A  Ax i  Ay j  Az k and Let C  A  B
   
 B  Bx i  B y j  Bz k
Then:    
C  ( Ax  Bx ) i  ( Ay  B y ) j  ( Az  Bz ) k
  
D. SUBTRACTION: Let D  A  B
   
Then: D  ( Ax  Bx ) i  ( Ay  By ) j  ( Az  Bz ) k

b
B 
A + C  c
a
 
c 2  a 2  b 2  2 a b cos A, B

b
B
A − a 
 
d  a  b  2 a b cos A, B
2 2 2
d D

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E. DOT (or SCALAR) PRODUCT:  

A  B  A B cos
 
A  B  Ax Bx  Ay By  Az Bz a scalar
Note: If two vectors are perpendicular, then A B = 0
F. CROSS PRODUCT:
  
A  B  A B sin  n

A xB B 
   A
n A B  
 B
A
  Note that:
Magnitude: A  B  A B sin     
A  B  B  A

Coordinates of A xB
  
i j k  
  i ( A y Bz  Az By )  j ( Ax Bz  Az Bx )
A  B  Ax Ay Az  
 k ( Ax B y  Bx Ay )
Bx By Bz
 A B  Az By 
   y z 
Thus, in matrix representation: A  B   A z B x  Ax Bz 
 Ax By  Ay Bx 
 
Typical example in classical mechanics:
     
L  r  p  ( ypz  zp y )i  ( zp x  xpz ) j  ( xp y  ypx )k

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Exercise: Mathematical expressions in Chemical

Physics
• Write Fick’s first law of diffusion (in1D and in 3D).
• Write Fick’s second law of diffusion (in1D and 3D).
• Write the Shcrödinger wave equation (in 1D and 3D).
• Write
 the vector acceleration in terms of the  vector velocity
(v ), then in terms of the vector position ( r ).
• Write the Laplacian operator in terms of the gradient
vector.
• Write thelinear momentum vector in terms of thevector
velocity (v ), then in terms of the vector position (r ).
• Write the angular momentum vector in terms of the vector
position and the vector linear momentum.
• Write an expressionof the magnetic energy in termsof the
magnetic moment ( ) and the magnetic induction (B ).

G. Differentiation of vectors:

  
r  x i  y j  z k Then:

 d r dx  dy  dz 
v  i j k
dt dt dt dt
Note: the gradient of a scalar function is a vector
 f / x 
 f  f  f   
f  i  j  k   f / y 
x y z  f / z 
 
2 f 2 f 2 f
Laplacian Operator  f  2  2  2
2

x y z

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SPHERICAL POLAR COORDINATES

z   x  r sin  cos 

 y  r sin  sin 
r  z  r cos 

y

x
(x, y, z) (r, , )
Cartesian Spherical polar