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Relativistic Quantum Chemistry

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Speed of light is constant. Time and space are homogeneous. Lorenz Transformations. Lorenz Group ... Radial contraction of the s and p shells. Spin-orbit splitting ... – PowerPoint PPT presentation

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Title: Relativistic Quantum Chemistry


1
Relativistic Quantum Chemistry
  • Presented by Boris Averkiev

2
Relativistic Mechanics
Quantum Mechanics
Relativistic Quantum Mechanics
3
Relativity
4
Classical Mechanics
y
y
v
Time is constant
x
x
z
z
5
Relativistic Mechanics
Speed of light is constant
Time and space are homogeneous
6
Lorenz Group
7
Schrödinger Equation
8
Approaches
  • Square Equation
  • Linearization

9
Klein-Gordon Equation
  • Initial values at t0
  • Problem

10
Dirac Equation
11
Dirac Matrices
12
Dirac Equation
13
Angular Momentum and Spin
14
Free Particle
Particle
Large component
Small component
Anti-Particle
Particle, s1/2 Particle, s-1/2 Anti-Particle,
s1/2 Anti-Particle, s-1/2
15
Spinor
y
x
16
Dirac construction
17
Hydrogen-like Atom
18
Hydrogen-like Atom
19
Hydrogen-like Atom
2p
1s
3s
2s
20
Relativistic Effects
  • Radial contraction of the s and p shells
  • Spin-orbit splitting
  • Radial expansion of the d and f shells

21
Many-electron System
22
Dirac-Fock Method
Slater determinant
23
Relativistic Effects
  • Bond Lengths
  • Electronic Configuration
  • Color
  • Melting Point

24
Bond Lengths
25
Electronic Configuration
26
Ag versus Au
27
Why Mercury is Liquid?
inert pair effect
28
Literature
  • Levich V. G. Theoretical Physics, 1970
  • Pyykko P. Introduction to Relativistic Quantum
    Chemistry, Lecture Notes, 2001
  • Pyykko P. Relativistic Effects in Structural
    Chemistry, Chem Rev. 1988, 88, 563-594
  • Norrby L. J. Why is Mercury Liquid? J. Chem.
    Educ. 1991, 68, 110-113

29
Acknowledgments
  • Dr. Alexander Boldyrev
  • Alina Sergeeva
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