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Druck-Materie 20b.qxd - JUWEL - Forschungszentrum Jülich

Druck-Materie 20b.qxd - JUWEL - Forschungszentrum Jülich

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γ r ( 0)<br />

≅<br />

2<br />

2 2<br />

T<br />

erf<br />

e<br />

( )<br />

/ 2<br />

2 2<br />

2 ⎪⎧<br />

π ⎛<br />

⎞<br />

0<br />

0<br />

0 / 2 T / 8 T<br />

0<br />

T<br />

0 / 2 ⎪⎫<br />

⎨<br />

⎜ ω ⎡ ⎛ ω ⎞⎤<br />

ω<br />

⎡<br />

⎤<br />

− ω ω −σ<br />

ω ⎛ω −σ<br />

ω ⎞<br />

1<br />

2<br />

1 erf<br />

⎟ −ω<br />

σ<br />

σ<br />

+<br />

+ e ⎬ / K<br />

⎪⎩<br />

2 ⎜ ⎢ + ⎜ ⎟⎥<br />

⎢ +<br />

⎥<br />

2<br />

⎜<br />

2<br />

⎟<br />

⎟<br />

⎝<br />

σ ⎣ ⎝ σ ⎠⎦<br />

σ<br />

⎢⎣<br />

⎝ σ ⎠⎥⎦<br />

⎠ ⎪⎭<br />

whereω kT / h , K is the normalization constant, and the Debye-Waller factor for rotations<br />

T =<br />

2<br />

hQ<br />

2Wr<br />

= γ r ( 0)<br />

; Mr = M / ar .<br />

2M<br />

C) Vibrational modes<br />

r<br />

In our description of molecular vibrations, we use the Einstein model to represent those high<br />

frequency modes [9]:<br />

a v Z v ( ω ) ∑c jδ<br />

( ω −ω<br />

j ) ,<br />

= j<br />

where ωj denotes the eigenfrequency of the j-th vibrational mode, and cj its relative weight.<br />

The width function for this model is:<br />

= j<br />

v<br />

iω<br />

jt −iω<br />

jt<br />

{ [ n(<br />

ω ) + 1]<br />

e + n(<br />

ω e }<br />

c j −1<br />

γ v ( t)<br />

∑ ω j j<br />

j )<br />

a<br />

but, under the assumption that kT

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