1. 6. 
Molecular spectroscopy / Litrófsgreining sameinda;
m-wave-, IR- and UV/Vis -spectra regions

2. 6.1   Term symbols and selection rules /   Ástandstákn og valreglur

3. Atoms Molecules (AB) Orbital Bond axis angular momenta spin angular
Total
electronic
angular
momenta

4. Atoms Molecules (AB) e.g.: Orbital angular momenta Bond axis Ex amples
spin
angular
momenta
Total
electronic
angular
momenta
e.g.: Ex
amples
1/2

6. Selection
Rules

8. U og g
u og g
ástönd sameinda:

10. state

11. LW
e.g:
common

13. 6. 
Molecular spectroscopy / Litrófsgreining sameinda;
m-wave-, IR- and UV/Vis -spectra regions

14. E E : : A rAB A(n=3) A(n=3) + B n = 3 n = 3 A(n=2) A(n=2) + B n = 2

15. A
A-B
E(n)
n ¥ : :
E(v)
E(J)
n=3 :
n=2
E(n) :
n=1
E(n)

16. A
A-B
E(n)
n ¥ :
E(v)
E(J)
n=3
n=2
E(n)
n=1
E(n)

17. A
A-B
E(n)
n ¥ :
E(v)
E(J)
n=3
n=2
E(n)
n=1
E(n)

18. A
A-B
E(n)
n ¥ :
E(v)
E(J)
n=3
n=2
E(n)
n=1
E(n)

20. Energy
UV/Vis region

21. Energy
UV/Vis region

22. 6. 
Molecular spectroscopy / Litrófsgreining sameinda;
6.1 m-wave- spectra regions

23. rotational energy levels and transitions
mwave spectrum vs.
rotational energy levels
and transitions J
E/ energy
D = 2BJ
J=4
J-1
Spacing between peaks=
2BJ – 2B(J-1) = 2B
D = 2B(J-1)
J=3
J=2
J=0
General:
J-1 -> J
E(J) =
BJ(J+1)
Example
3 -> 4 2B
Abs.
mwave
spectrum:
2BJ

24. Angular momentum
Moment of Inertia

25. Hverfitregða
Sameinda/
Moments of
inertia

26. Angular momentum
Moment of Inertia

27. Deviation from rigid rotar behaviour:
(peaks)
(Spacing
between
Peaks)

28. Polyatomic molecules

29. Polyatomic molecules
For linear molecules

30. Spherical symmetric molecules Additional selection rule: DK = 0 :z
Symmetric top
molecules
Additional selection rule:
DK = 0 :
Similar spectra structure

31. z Jy Jx Jz N H J y x
J = Jx + Jy + Jz
J2 = Jx2 + Jy2 +Jz2

32. z
Iz= I|| N H y
Iy= I^ x
Ix= I^
Ix= Iy = I^

33. z H y x N E = Ex + Ey + Ez E = Jx2/2Ix + Jy2/2Iy + Jz2/2Iz
E = Jx2/2I^ + Jy2/2I^ + Jz2/2I||
E = Jx2/2I^ + Jy2/2I^ + Jz2/2I^ + Jz2/2I|| - Jz2/2I^ N H y x
E = J2/2I^ + Jz2/2I|| - Jz2/2I^
E = B´J2 + A´Jz2 – B´Jz2
E = B´J2 + (A´ – B´)Jz2
E = B(J(J+1)) + (A – B)K2

34. Spectra structure/
Útlit rófa

35. Simulated rotational spectrum of 12C16O at 50 K.

36. Simulated rotational spectrum of 12C16O at 1350 K.

37. Perchloryl Fluoride, FClO3

38. Örbylgjulitrófsgreining Fjölatóma sameinda:
Kúlu-og top-samhv.
Örbylgjulitrófsgreining
Fjölatóma sameinda:

39. http://www. aanda. org/articles/aa/full/2006/43/aa5777-06/aa5777-06

40. Information derived from
mwave spectra:

41. Örbylgjulitróf efnanna AB = CH, OH, CO og NO, í geimryki:
EEB
Örbylgjulitróf efnanna AB = CH, OH, CO og NO, í geimryki:
Tegunda- og hitagreiningar
Ákvarða AB, T
Litrófsstuðlar efna eru:
Efni / sameindir
B 1)
D 1) CH
14.46 OH
18.91
19.4E-4 CO
1.931 NO
1.672
0.54E-6 1)

61. Örbylgjulitróf efnanna AB = CH, OH, CO og NO, í geimryki:
EE4
Örbylgjulitróf efnanna AB = CH, OH, CO og NO, í geimryki:
Tegunda- og hitagreiningar
Ákvarða AB, T
Litrófsstuðlar efna eru:
Efni / sameindir
B 1)
D 1) CH
14.46 OH
18.91
19.4E-4 CO
1.931 NO
1.672
0.54E-6 1)

64. OH

65. OH

66. OH
150

67. 6. 
Molecular spectroscopy / Litrófsgreining sameinda;
6.3 IR- spectra regions

68. Útlit rófa vs Upplausn / Spectra structures vs. resolution:
Útl.rófa(1)
Útlit rófa vs
Upplausn /
Spectra structures vs.
resolution:

69. Skammtaþrep efnatengja / quantum levels:
Titr.þrep
Skammtaþrep efnatengja / quantum levels:
Snúnings-og titringsþrep/ rotational and vibrational levels:
Titringsþrep / vibrational levels:

70. Útlit IR rófa / IR spectral structure
Útl.rófa(2)
Tilurð IR rófa /
Energy transitions:
Útlit IR rófa / IR spectral structure

71. HCl: H35Cl/H37Cl; IR róf/spectra (H.Í.):

72. HCl(2)

73. IR róf línulegra sameindir / IR spectra for linear molecules:
H-C=C-H:
H-C=N:

74. IR róf topsamhverfra sameinda /
IR spectra for symmetric top molecules:
CH3I:

75. 6. 
Molecular spectroscopy / Litrófsgreining sameinda;
6.4 UV/Vis -spectra regions

76. A
A-B
E(n)
n ¥ : :
E(v)
E(J)
n=3 :
n=2
E(n) :
n=1
E(n)

77. What is hidden in the flame?
Flame / Introduction
a. Molecular brake down
b. Thermodynamics
c. Emission
II. Emission spectrum
a. Cause of emission
b. Emitters(?)
c. Information derived from spectra analysis(?)

79. (e: the flame)
/ increasing O2

80. /i.e.:
soot

81. C60 C70 http://blog.zacharyabel.com/tag/fullerenes/

82. / exothermic reactions:
/ energy
/ energy
/ products
/ reaction path

83. /energy released
/as
/kinetic energy
/increasing temperature
/light energy
/how?

84. /NB:
/products
/reactive radicals are formed
/molecular fragments

85. => Increasing temperature
/ excess kinetic energy:
/ excess vibrational energy
/ excess rotational energy
/ excess translational energy

86. /- potential energy = electron energy
loss
/energy
transfer
/emission

87. /energy transfer:
/emission following electron transfer:
/electron to kinetic energy transfer:
/ II. The flame spectrum
Flame rich in oxygen => blue coloured:

88. /inlet slit
/PMT
/comp.
/Mono-
chromator
/ gas burner

89. Continuous radiation Samfellt ljós Na H Hg Cu
Lífrænt efni/ organic compound

90. / “outer flame”
/ “inner flame”
/ spectrum
/ “inner flame”

91. / “outer flame”
/ “inner flame”
/ “outer flame”

92. / “inner flame”

93. / more detail:
/ i.e.:

102. Chemiluminescence / Hvarfljómun Energy
Path or
/ Chemiluminescence
Analogy:
Fluorescence

103. Chemiluminescenec / Hvarfljómun
Energy
Path or
/ Chemiluminescence
Example / Flame:

104. Chemiluminescenec / Hvarfljómun
Energy
Path or
/ Chemiluminescence
Example / Excimer laser processes:

105. photochemistry example:
Ljósefnafræði ; Dæmi /
photochemistry example: Cl H Xe

106. photochemistry example:
Ljósefnafræði ; Dæmi /
photochemistry example: . Cl H . Xe .

107. photochemistry example:
Ljósefnafræði ; Dæmi /
photochemistry example: Xe Cl H

108. photochemistry example:
Ljósefnafræði ; Dæmi /
photochemistry example: + - Cl Xe H

109. photochemistry example:
Ljósefnafræði ; Dæmi /
photochemistry example: Xe Cl H

110. CO2 and Excimer LASERs

111. Chemiluminescenec / Hvarfljómun
Energy
Path or
/ Chemiluminescence
Example / Lucifer:
Lucifer
Luciferase E

113. Firefly Luciferase Catalyzed Rxn
Yellow-green light λmax = 560 nm
(Figure 2) Citation 2

114. ATP + H2O – ADP + Pi ATP: Pi Many resonance figures;
ATP/ADP
ATP + H2O – ADP + Pi
Repulsion forces; instability
High energy state Pi
Many resonance figures;
stability; low energy state

117. 2 H2O2 → O2 + 2 H2O
Fe+

120. Pre-
dissoc-
iation
Predissociation ?
Emission
spectrum
Distorted:

121. Ljósrof:

122. Links to spectra simulation programs:
PGOPHER
IGOR
m-wave
m-róf 1.03; IGOR file IR
PGOPHER 
"HCl/DCl 1.04; IGOR file"
UV/VIS (rot. Structure)
UV-róf 2 /ROT 1
UV/VIS; FCF (vibr. Structure)
Bound -> Bound 2.1 /FCF 1