Email: [e-mail]

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?????????? ??? Email dqxie_at_nju.edu.cn ??
83596266 Office ???? 323 ?? ??? ???? 323
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• http//itcc.nju.edu.cn/dqxie/chapt1.ppt
• http//itcc.nju.edu.cn/dqxie/chapt2.ppt
• http//itcc.nju.edu.cn/dqxie/chapt3.ppt
• http//itcc.nju.edu.cn/dqxie/chapt4.ppt
• http//itcc.nju.edu.cn/dqxie/chapt5.ppt
• http//itcc.nju.edu.cn/dqxie/chapt6.ppt
• http//itcc.nju.edu.cn/dqxie/chapt7.ppt
• http//itcc.nju.edu.cn/dqxie/chapt8.ppt
• http//itcc.nju.edu.cn/dqxie/character.ppt

???? ?? 20?, ???? 80?
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• 1. J.L. McHale, Molecular Spectroscopy, 1999
• 2. J.M. Hollas, Modern Spectroscopy, 1993
• 3. I. N. Levine, Molecular Spectroscopy,
• ?????,?????
• 4. ???, ????, ???????, 2001
• 5. R.S. Drago, Physical Methods in Chemistry ,
  1977
• ???,???,??? ?, ????????, ???????,1991

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????????,????,????

• ??????????????????. ???????????????.
• ?? ????(???,????,????,??-????)
• ?????
• ?????.
• ?? ??????(???????)?????, ??????????????????????
  ??.

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Dissociation of ICN
Ahmed Zewail, Nobel prize in chemistry 1999
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In 2000, a first chemically stable compound of
argon, HArF, was characterized by Räsänen and
co-workers ( Nature 406, 874(2000))
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FH2?FHH ????????
??????????
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??? ??

• 1.1 ????
• 1.2 ??????
• 1.3 Schrodinger???????
• 1.4 ??????

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1.1 ????

• ????????????????????.
• 1665?, ????????????????, ??????????????????(spectr
  um).???????????????????????????????.
• 1885?, Balmer?????????????
• ??
• ??
• 1926?,???????, ?????????????.
• 1960?,?????.

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• 1. ??(?)?? ?????????????.
• 2. ???? ??????????????????, ? ??????.
• 3. ????? ???????, ??????????.

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????

• ??????
• ????????????
• ????????????
• ???????????????????

(Spectroscopy is applied quantum mechanics
a bridge between experiment and theory.)
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1.2 ??????
I think it is safe to see that no one understands
quantum mechanics.
-R.
Feynman (1965)

• ??? ????????, ?????????.
• ???????????, ??
  ??????
• ????????????, ???????

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• ????Schrodinger????

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(?????)

• ??Schrodinger????????,
• ???????????????,

???,
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• ?????????
• ??A?Hermitian??,
• (Hermitian?? )

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??
(?????)
(?????)
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• ??? ????Schrodinger??
• ????????????
• ??? ????????????????????.
• ???? ????????????????.
• ???????????????????????????????.

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1.2.1 ????? ????
(???????)
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????
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• ???????????
• ??????????
• ??????????

(???) (?????,????0)
(??????0,??????????, ??????????,??????)
??,
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• ??? (??????)???????????
• ? abc, ??(211),(121),(112)?,

??????????????????. ??????????Doppler??.
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1.2.2 ?????????????
(???????)
(????)
(????)
(x,y,z??)
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• ???????????

(x,y,z ??)
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(No Transcript)
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????
(mgt0)
(????)
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• ???????

l2
(?Lgt0, ?LxLy0???????)
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1.2.3 ??? ??
(???????)

• (1)??????

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• Newton????
• ??
• ????

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• (2)??????

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????
(?????)
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,
,
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• (3)???????
• ??????????????????????.
• ?? (Dirac)

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?
(???)
(???)
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??
??
(?????)
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?
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(No Transcript)
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1.3 Schrodinger???????

• 1.3.1 ???
• ????
• ????

(???????????)
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• 1.3.2 ????

(?????????)
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• ?. ?????????.

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(No Transcript)
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• ???,???????.

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1.4 ??????
????????????????????????(?????)????. ????????????
????????. ??????????????????????. Boltzmann??

?
(n1????, g1????, ?1???, kB?Boltzman??.)
z ??????(partition function)
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?????????
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(No Transcript)
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??

• 1. ?1?He???????2mm??????,???????????????????.
• 2. ?? ??????
• ?H-Cl??????????T1000K????????(v2)??????????
  ? .
• 3. ?????, ????
• 4. ????Schrodinger???
• ??
• 5. ???????,??????????????.

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Atomic units

• The atomic units are usually used in quantum
  chemical calculations.
• In the atomic units,
•  mass 1au1822.89amu
• length(bohr,a0) 1au0.5291771 Å
• energy(hartree)
• 1au27.2114eV219474cm-12625.50KJ/mole
• time 1au0.0241890fs, 1fs10 -15 s
• E(ev)1239.85/?(nm)
• 1kT0.02569 eV (T298.15K)

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(No Transcript)