課程名稱: 化學數學 一) Mathematics for Chemists 本課程主要針...
Transcript of 課程名稱: 化學數學 一) Mathematics for Chemists 本課程主要針...
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課程名稱: 化 學 數 學 (一) Mathematics for Chemists本課程主要針對化學系同學在將來在化學相關課程中可能遇到的數學問題,舉凡微分方程、線性代數、向量分析、群論、統計學都用得上。本學期內容分兩大部分︰微分方程與矩陣運算。課程一開始先介紹多變數函數及函數基底的概念,進而推演一些常用的微分方程,並教導一些數值分析的理論。Topics:
Review of Calculus (Chap. 4, 9, 6, 7)Ordinary / Partial derivativesIntegrationPower Series
Ordinary Differential Equations (Chap. 11, 12, 13)First-order differential equationsSecond and higher order differential equationsSeries solutions of differential equations & special functions
Partial Differential Equations (chap.14)
TEXTBOOK:
The Chemistry Maths Book, Erich Steiner
REFERENCES:
Any Calculus TextbooksAdvanced Engineering Mathematics, E. KreyszigAdvanced Engineering Mathematics, Dennis G. Zill & M. R. CullenMathematical Methods in the Physical Sciences, Mary BoasMathematics for Chemists, C. L. PerrinFoundations of Applied Mathematics, M. D. Greenberg
GRADES: (tentative)
Midterm 30%quiz 30%Final 40%
• Review of Calculus(Chap1.4.6.7.9)• Unit
• Differentiation
• Integration
• Power Series
• Ordinary Differ Equations(D.E)(Chap11-13)• 1st order D.E
• 2nd order and higher D.E
• Series solution of D.E & special functions
• Partial D.E(Chap14)
2
CH1-Numbers,variable,and units
• SI unit• ( System International d’ Unit’s)
• IUPAC• ( International Union of Pure and Applied Chemistry)
3
Atomic Unit(a.u)Table1.2
4
Atomic Unit(a.u)Table1.4
5
Angle SI Unit
2
2
360
90
18'572
360=1rad
6
CH2-Algebraic functions
• ( V , P , T:the dependent variable ; V is a function of the two variable of P , T )
P
nRTV
nRTPV
7
y=2x2-3x+1 quadratic function
y=f(x)= 2x2-3x+1
2a2-3a+1( a: a variable ; a differential operator ; a matrix )
1+)dx
d3(-)
dx
d2(=)
dx
d f(
1+) dx
d3(-)
dx
d2(=)
dx
df(=x
2
2
8
2
3-y=x=(y)f
(y)f find 3+2x=f(x) =y
x=(y)f then f(x)=y If
1-
1-
-1
9
Exanple2.10
• If y=f-(x)=x2+1 express f-1(y)
• y=x2+1 x2=y-1 x=± = f-1(y)
• interchange the x and y axis by rotation around the line x=y
10
11
CH4-Differentiation
• Concept
P
nR
P
V
P
TnRV
P
TTnRVV
TVP
nRTV
nRTPV
,
)(
)(,
12
PP
nRTVV
P
nRTV
TConst
13
• The process of tracking the limlt in Equation is called differentiation
][0
limat xGradient 1
x
y
x
x
xfxxf
xy
x
xdx
dy )()(
0
lim][
0
lim
14
Differentiation from first principle
Operator aldifferenti:D
)()('
dx
dff
dx
dDf
dx
dD
dx
xdfxf
15
微積分基本定理
2
1
)(
1
0
lim
0
lim
)(
1
)(
11)(
1)()(
1)(
)()(
0
lim
0
lim
x
1=yfor principlefirst from Find
xxxxxx
y
xdx
dy
xxxx
y
xxx
x
xxxxfxxfy
xxxfxxfyy
xxfy
x
xfxxf
xx
y
xdx
dy
dx
dD
16
Example4.7
dx
dyey
dx
dyxy
x ,1
,
17
Differentiation by rule (Differentiation from first principle)
18
222
2
3
2235
24632
)12(124*3*
12
)(
)12(12124848
16128)1(2xf(x)y
xxxudx
du
du
dy
dx
dy
xu
uxgy
xxxxdx
dy
xxx
xx
xxy cot
sin
cossinln
19
2
222222
1-
1
cos
1
)22
(
sinsin1cos
cos
1
siny
function tringInverse
xayadx
dy
y
xayaaxaya
yady
dx
dy
dxdx
dy
a
x
求
20
Example4.18
Logarithmic differentiation the appliying
...1
...lnlnlnln
...lnlnlnln
wvuy cba
dx
dw
w
c
dx
dv
v
b
dx
du
u
a
dx
dy
y
dx
wdc
dx
udb
dx
uda
dx
yd
wcvbuay
21
2
3
2
1
2
1
2
2
2
1
2
1
2
1
)1(1
1)
1
1(
1
1
1
1)
1
1
1
1(
2
11
)1
1
1
1(
2
1ln
x)-ln(1-x)(1ln2
1)
1
1ln(
2
1ln
*
,)1(*)1()1
1(y
xxx
x
xdx
dy
xxxdy
dx
y
xxdx
yd
x
xy
vuy
dx
dyxx
x
x
ba
求
)1(ln
,
xxdx
dy
dx
dyxy
x
x 求
22
*Successive differentiation
3
3
3
2
2
2
2
1
ln
xdx
yd
xdx
yd
xdx
dy
xy
23
Stationary point
point saddle 2 x0 2 when x
point minium 3 x03 when x
point maximum 1 x01when x
{ 126
3or 1 when x03139123
point saddle0
min0
max0
min
max { 0
963)(x
saddle
min
max
2
2
2
2
2
232
xdx
d
xxxxdx
dy
dx
yd
dx
dy
xxxxy
y
24
Hϋckel molecular orbital
• C2H4
, 2
1c
, 2
1c
2
1c
02c-1
0c-)c-(1
0(-2c))c-(1*2
1*2c)c-2(1
.)( )c-2c(1)e(
2
22
2
1-
22
1
2
2
1
2-
dc
d
const為,
C
25
Linear and angular motion
Linear
length •arc
locityangular ve 0
lim
t intervalin velocity average
Linear
2
2
dt
d
tt
Angular
dt
xd
dt
dvonaccelerati
dt
dxVvelocity
t
x
26
CH6-Integration
* to find the tangent line to an arbitary curve
→the differential calculus
to find the area enclosed by a given curve
→the integration calculus
CXFXFrulebyationDifferenti
principlefirstfromdx
dyXF
XFy
)()('
)('
)(
27
28
the operation ∫dx is to inverse the effect
of the differentiation
Chap(5).6-Lntegration
Trignomometric Relation
yxyxyx
xxx
xx
xx
x
coscos2
1sinsin
2sincossin
2cos12
1sin
)2cos1(2
1cos
2
2
29
0A2)A1()1(1
)0cos()2cos(0
2cossin
)()()('
xxdxA
aFbFdxxFAb
a
ba
baxx
b
a a
bxxxb
a
x
xx
ee
eeb
ea
e
dxedxedxedxxf
xife
xifeexf
functionsusdiscontinoofnIntegratio
Exapmle
2
)1()1(0
0
)(
0
0 )(
7.5
0
0
30
31
b
c
c
a
b
a
b
a
c
a
b
c
dxxfdxxfdxxf
dxxfdxxfdxxf
)(0
lim)(
0
lim)(
)()(0
lim)(
2)22(0
lim
)1
2(0
lim1
0
lim1
0 1
)(
2
1
2
111
0
xdx
xdx
x
xdefinednotisx
xf
Even and Odd function
f(x)=f(-x) even function偶函數
-f(x)=f(-x) odd function奇函數
32
functionevenxfxfxy ),()(,cos
funevenxfifdxxfdxxfa
a
a
)( ,)(2)(- 0
functionoddxfxfxy ),()(,sin
特殊積分法
1.Substitution method
33
cxcuduu
dxduaxy
dxex
443
3
)12(8
1
8
1
2
1*
2,
1)-(2
令
:
cea
cea
dyea
dya
e
adxdyaxy
dxeex
axyyy
ax
111)
1(
,-
:
令
34
Caa
Cddaa
da
da
a
dadaadaa
daadaaa
daaddxax
dxx
2sin42
-
22cos2
1
22
2cos22
)dcos2-(12
1-
sin)sin(sin)sin(sin
)sin()cos1()sin()cos(
0,sin)cos(,cos
a:ex
22
22
222
2222
2222
22
代入令
35
Caa
Cddaa
da
da
a
dadaadaa
daadaaa
daaddxax
dxx
2sin42
22cos2
1
22
2cos22
)dcos2(12
1
cos)cos(cos)cos(cos
)cos()sin1()cos()sin(
22,cos)sin(,sin
a:ex
22
22
222
2222
2222
22
代入令
36
2.partial fraction method分項積分法
2
7
35
5
35)5()1()1)(5(
)5()1(
.
5ln71ln2
5
7
1
2)
51(
56x
35x2
B
A
BA
BA
xxBxAxx
xBxA
BA
Cxx
dxx
dxx
dxx
B
x
Adx
x
求
求
37
3.Integration by part部分積分法
vduuvudv
vduudvduv
Cxxx
snxdxxxdxxudv
xvdxdu
xdxdvxu
xdxxex
cossin
sincos
sin,
cos,
cos:
令
38
4.Paramteric differentiation method
利用微分求積分
)(
(-n))(-2)(-3)1()()(
)(-2)(-3)1()()(
)(-2)1()()(
)1(1)()(
11)(
:*
......3.2.1,:
10
0
1nn
n
n
0
43
3
3
0
32
2
2
0 0
2
10
0
0
得證!
註
令
前
求
n
axn
ax
ax
ax
axax
aax
axax
nax
a
nex
adxexda
adF
adxexda
adF
adxexda
adF
adxexdxda
de
da
adF
aa
eea
dxeaF
Ca
edxereview
ndxxeex
22
0
00
110
0
1)(
aa
dxa
e)
a
ex)((
vduuvudv
a
edx , vdu
dxe(-x) , dv令u
axax
ax
-ax
註
Chap-7 Sequence and Series
39
)1( , )1
1(
)1(
3210
...:
11
0
lim
0)1
(0
lim
3.2.1 , 1
4.3.2.1 , 1
4
1.
3
1.
2
1.1
9.7.5.3.1
132
1
0
132
32
xx
xaS
xaaxaxSS
axaxaxaxaxxS
axaxaxaxaxaaxS
)... (r
)axaxaxaces(ax of sequenseries:sum
r
r
r
rr
rr
u
sequencesofLimits
rr
u
sequencesHarmonic
sequences
n
n
nn
nn
nn
n
n
r
nnr
n
r
r
r
40
41
42
43
44
45
46
47
48
49
50