Quantum Chemistry

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Quantum Chemistry

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• 1   Quantum Chemistry, Ira N. Levine.Fifth
  Edition, 2000
• 2 ????-??????????(?,?,?) ???????,?????,2001.
  
• 3 ??????,?????,?????,1983.
• 4??????,??,???,???,?????????,1983.
• 5 ?????????,F. A. Cotton, ?????,1987.

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• 6????,????,?????,1982.   
• 7 Modern Quantum Chemistry-Introduction to
  Advanced Electronic Structure Theory, A. Szabo,
  N. S. Ostlund.
• 8  Methods of Electronic Structure Theory, H. F.
  Schaefer III.    
• 9????,???,?????,1984.
• 10  The Principles of Quantum Mechanics, P.
  Q. M. Dirac (1958,????).
• 11 ????/????

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? ? ? ?

• ??? Schrödinger ??
• ??? ????????
• ??? ?????
• ??? ??????
• ??? ????
• ??? ??????????

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

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? ? ? ?

• ???Schrödinger ??
• 1.1 ??????
• 1.2 ????????
• 1.3 Schroedinger ??
• 1.4 ?? (Complex number)

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1.1 ??????

• ???????
• ???? (?????????)?? 1923-27??
• 1927?Heitler?London ??????????,????????????

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• ???? (Quantum Chemistry)
• ???????????????????????????????????????????????
  ?????????????????, ???????????????????????????????
  ???.

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? ? ? ?

• ??????
• Molecular Orbital Theory, MO
• ???? Valence Bond Theory, VB
• ????
• Density Functional Theory, DFT

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????

• ???? MM
• ????? MNDO?CNDO
• ??????(ab initio methods) HF? post-SCF (
  MP2?CI?CCSD?CASSCF)
• ?????? DFT
• ??????????? QM/MM? ? ?

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???????????

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

• ???? ????????????????????????????????.
  -????????????
• ???? ????????????????????????????? (NMR, ESR)
  ?? ???????.
• ???? ????????.

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1.2 ????????

• ????????
• (1) ???? 1900?Max Planck???e h? (h 6.6
  ? 10-27 erg .sec)
• (2)  ???? H. Hertz, 1888 J. J. Thomson, 1896
  ??????????????,???????????
• 1905 ?Einstein ????
• Ephoton h? h? W 1/2 mv2

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• (3)        ???????????
• 1913?Bohr???,????????????????
• Quantization of energy Orbital (stationary
  state) ? ?E/h, ...
• 1923 ? de Broglie ???
• ? h/mv h/p
  (1.1)
• 1927?Heisenberg?????
• ?x??p ? h / 2
  (1.2)

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1. 3 Schrödinger ??

• ??Schroedinger??
• The Time-Dependent Schroedinger Equation
• (????????m,x)

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??Schroedinger??
(1.3)

• ?? h h/2p ?(x,t) ???? (wave function /
  state function), ???????(???), ?(x,t)2dx??t??,
  ?x-x dx ????????,?,????????I (Postulate I)
  V(x, t) ?????????

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(2) ??Schroedinger?? The Time-Independent
Schroedinger Equation

• ?? V?????,?
• ?(x,t) f(t) ?(x)
  (1.4)

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(1.5)
??,???????????E. ?
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(1.6)
??m????????E?V??????,???????
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????????
(1.7)

• ???? (probability density)
• ?2 ??
• ?2 ??
  (1.8)

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? ?2 ???????????????????????? (stationary
state),(1.6) ????Schroedinger???????(1.6)???????,?
???????????????????????? E,?????????
??,???????????? a) ???b) ??c) ?????
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??????????
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1.4 ?? (Complex number)

• ????? z x iy, ?? x?y???,x?y??????z???????
  ?? x Re(z) y Im(z). ????????
• z r (x2 y2)1/2
• tan? y/x
• x rcos?, y rsin?

y
r
x
?
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• ?????,z????
• z rcos? irsin? rei? (1.9)
• ei? cos? isin? (1.10)
• z????
• z x iy re-i?
• zz x2 y2 r2 z2 (1.11)

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????? ?n 1.

• ?(1.10)?,
• ? ? 0,2?, 4?, , 2k? ?,?
• 1 ei2k?
• ? ei2k?/n , k 0, 1, 2,, n-1 (1.12)