课程名称︰物理化学二-量子化学
课程性质︰必修
课程教师︰陈逸聪
开课学院：理学院
开课系所︰化学系
考试日期（年月日）︰2015/06/23
考试时限（分钟）：10:20~12:10
试题 :
Physical Chemistry (Ⅱ)-Quantum Chemisrty
Final Exam
1.(6%) (i) Write the electronic configuration of the Ni2+ ion.
(ii)What are the possible values of the total spin quantum numbers S
and Ms for this ion?
2.(8%) Give the possible term symbols for
(i) Li:[He]2s1
(ii)Br:[Ar]3d104S24p5
3.(8%) The helium atom has ground-state configuration of 1s2 and an excited-
state configuration of 1s12s1, corresponding to the singlet and triplet
states, respectively. Write the wavefunctions (including orbitals and
spins) of these two configurations.
4.(6%) Write the valence-bond wavefunction for the triple bond in N2.
5.(6%) Normalize the molecular orbital Ψ＝ΨA＋λΨB＋λ'ΨB' in terms of the
parameters λ and λ' and the appropriate overlap integrals S, where
ΨB and ΨB' are mutually orthogonal on atom B.
6.(6%) For O2, specify which molecular orbitals are the HOMO and LUMO,
respectively.
7.(6%) The sp2 hybrid orbitals in valence-bond theory are given by
h1＝ s ＋ 2^(1/2) py
h2＝ s ＋ (3/2)^(1/2) px － (1/2)^(1/2) py
h3＝ s ＋ (3/2)^(1/2) px ＋ (1/2)^(1/2) py
prove that h1, h2, and h3 point towards the corners of an equilateral
triangles at 120° to each other.
8.(6%) Sketch the molecular orbital energy level diagram for IF (iodine
fluoride) and deduce its ground-state electron configuration. Is IF
likely to have a shorter bond length than IF- or IF+?
9.(8%) Write down the secular deterinants for azulene(题目有附结构式) within
the Huckel approximation and using the C2p orbitals as the basis set.
10.(5%)A solution of an unknown component of a biological sample when placed
in an absorption cell of path length 1.00 cm transmits 18.1 % of light
320 nm incident upon it. If the concentration of the components is 0.139
mmol dm^(-3), what is the molar absorption coefficient?
11. Terminology, description, and explanation.
(2%) (A) Transition dipole moment.
(4%) (B) Variational principle.
(4%) (C) Born-Oppenheimer approximation.
(14%)(D) Doppler broadening, pressure broadening, power broadening and Rabi
frequency, and nature lifetime broadening.
(3%) (E) Lamb dip spectroscopy.
(3%) (F) Photomultiplier tube.
(5%) (G) Why can a laser be monochromatic, powerful, and coherent (in phase)?