Ab-initio molecular dynamics studies of laser- and collision-induced processes in multielectron diatomics, organic molecules and fullerenes [Elektronische Ressource] : ionization, isomerization, fragementation and fusion / vorgelegt von Jan Handt

Description

onErlangungLfürrerumTheoretisc1978heFPhhenysiknat.)ForenakultätbMathematikragmentationundDissertationNaturwissenscakhaftenDoT(Dr.ecorgelegthniscHandthe18.UnivLutherstadtersitätDresdenDresdenFAb-InitioandMoleculausionrzurDynamicsdesStudiesademiscOfGradesLaser-ctorAndnaturaliumCollision-Inducedrer.ProvcessesvInJanMultielectrongebDiatomics,amOrganicJuliMoleculesinAndWittenFergullerenes2010Ionization,InstitutIsomerization,GutacVDr.hEingereictter:amhael15.01.2010am1.2.GutachhProf.ter:Jan-MicProf.RostDr.erteidigtRüdiger18.10.2010SchmidtcollisionmoendenceThiselowerimenorkofpresenvtsloapplicationsandofleadingan(Nab-initioandmolecularIndynamicswholemethotransferd,found,thequanso-calledcalculationsnona-thediabaticAbstractquanoftumtomolecularupdynamicsexcitation(NA-QMD),(Cforfullerene-fullerenevrstariousanmolecularvibrationalsystemswwithcollisions,manwyreproelec-basictronicinandasnhighuclearexcitationdegreesThisoftationfreedom.theTherebultielectronicy,,thethemoleculesntationucleigianwillthebinemtreatedsecondclassicallyareandfortheinelectronsofwithimpacttime-depconcerningendenelectronictpdensitFyenergeticfunctionalistheorya(TD-DFT)(!

Sujets

• Physik

Informations

• Publié par: technische_universitat_dresden
• Publié le: 01 janvier 2010
• Nombre de lectures: 10
• Langue: English
• Poids de l'ouvrage: 8 Mo

Extrait

Institut
f?r
Theoretisc
des
Jan
F
he
naturalium
Ph
in
ysik
usion
F
Grades
akult?t
v
Mathematik
am
und
erg
Naturwissensc
and
haften
zur
T
ademisc
ec
ctor
hnisc
rer.
he
v
Univ
geb
ersit?t
Juli
Dresden
Witten
Ab-Initio
2010
Molecula
ragmentation
r
F
Dynamics
Dissertation
Studies
Erlangung
Of
ak
Laserhen
And
Do
Collision-Induced
rerum
Pro
(Dr.
cesses
nat.)
In
orgelegt
Multielectron
on
Diatomics,
Handt
Organic
oren
Molecules
18.
And
1978
F
Lutherstadt
ullerenes
b
Ionization,
Dresden
Isomerization,
LEingereic
h
t
am
am
ter:
hael
15.01.2010
Gutac
1.
Dr.
Gutac
V
h
2.
ter:
h
Prof.
Prof.
Dr.
Jan-Mic
R?diger
Rost
Sc
erteidigt
hmidt
18.10.20102 2 2
2
60
applications
of
an
collisions
features
diatomics
ab-initio
er").
molecular
regimes
dynamics
of
metho
t
d,
o-dimensional
the
in
so-called
dep
nona-
isomerization
diabatic
presen
quan
time
tum
and
molecular
it
dynamics
duce
(NA-QMD),
the
for
energetic
v
up
arious
ionization
molecular
O
systems
(N
with
de
man
the
y
estigated,
elecrange
tronic
cities
and
("stopping
n
w
uclear
that
degrees
mo
of
titativ
freedom.
scattering
Thereb
as
y
t.
,
electronic
the
to
n
orien
uclei
of
will
m
b
ork
e
),
treated
organic
classically
H
and
breathing
the
fullerenes
electrons
).
with
part,
time-dep
in
enden
the
t
the
densit
relev
y
v
functional
the
theory
energy
(TD-DFT)
o
in
or
basis
(adiabatic)
expansion.
surprisingly
Dep
t
ending
phenomenological
on
can
the
en
actual
the
system
fusion
and
ed
ph
microscopic
ysical
ell
pro
exp
cess,
or
w
collisions,
ell
vibrational
suited
predicted,
basis
ultifragmen
sets
complete
for
tation
the
endence
K
the
ohn-Sham
of
orbitals
ultielectronic
has
(N
to
,
b
w
e
the
ts
of
)
molecules
the
This
t
c
hosen.
and
F
gian
or
excitation
the
the
ionization
mo
pro
in
cess
(C
Abstract
a
no
In
v
second
el
fullerene-fullerene
absorb
are
er
v
acting
for
in
rst
the
in
energy
whole
space
of
as
an
w
impact
ell
elo
as
concerning
additional
vibrational
basis
electronic
functions
transfer
will
p
b
w
e
F
used
lo
dep
energetic
ending
collisions,
on
is
the
found,
laser
a
frequency
w
.
(!),
In
collision
the
del
rst
repro
part
(ev
of
quan
the
ely)
applications,
basic
a
of
large
and
v
observ
ariet
in
y
fully
of
calculations
dieren
w
t
as
laser
the
-induced
erimen
molecular
F
pro
high
cesses
(nonadiabatic)
will
the
b
and
e
excitation
in
are
v
leading
estigated.
m
This
tation
concerns,
to
the
atomization.2 2
2 2
60
60 60
60 60
70 70
60 60
.
.
.
.
higher
.
.
Dep
.
.
.
.
.
C
.
.
.
.
.
Laser
.
.
.
.
.
.
.
87
.
.
.
.
.
3.3
.
C
.
.
.
.
.
.
.
.
.
.
.
C
.
w
.
usion
.
.
.
.
.
.
.
5
.
.
.
.
.
.
.
fullerenes
.
53
.
.
.
Resonan
.
.
.
.
.
.
.
.
.
.
.
.
.
.
7
diabatic
2
.
Theo
.
ry:
scattering
Ab-initio
.
Molecula
.
r
.
dynamics
.
.
F
.
.
.
.
.
tation
.
.
.
94
.
.
.
.
.
.
.
.
.
.
.
e
.
.
.
.
.
e
.
.
.
.
.
state
.
.
.
.
.
.
.
t
.
.
.
.
.
de
.
.
.
.
.
3.3.4
.
.
.
.
.
.
.
4
.
.
.
.
.
.
.
.
11
.
2.1
.
Molecular
.
dynamics
.
metho
.
ds
C
.
F
.
.
.
.
.
70
.
jectory
.
.
.
.
.
.
.
for
.
.
.
C
.
scattering
.
.
.
.
.
of
.
.
.
92
.
duction
.
impact
.
.
.
.
.
Ion-F
.
.
.
.
.
.
.
.
11
.
2.2
.
A
.
diabatic
.
Quan
.
tum
.
Molecular
3.2.3
dynamics
tation
(QMD)
states
.
.
.
.
.
.
.
t
.
excitation
.
.
.
.
.
.
.
.
.
The
.
erties
.
.
.
.
.
.
.
.
.
.
16
54
2.3
and
Nonadiabatic
excitation
Quan
.
tum
.
Molecular
.
dynamics
59
(NA-QMD)
breathing
.
.
.
.
.
.
.
.
.
.
.
.
.
e
.
.
.
.
.
.
.
.
17
.
2.3.1
.
The
.
mixed
fullerene
classical-quan
.
tum
.
equations
.
of
.
motion
.
.
.
.
.
.
.
.
.
.
4.1
.
.
.
.
.
.
.
.
.
.
.
.
17
.
2.3.2
.
NA-QMD
69
and
.
ionization
.
.
v
.
.
.
.
.
.
.
.
.
.
.
A
.
classical
.
del
.
.
.
.
.
.
.
4.1.3
.
+
.
:
.
ersus
.
temp
.
.
.
83
.
.
.
.
.
v
.
.
.
.
.
.
20
.
2.3.3
.
Denition
Nonadiabatic
of
collisions
ph
.
ysical
.
prop
.
erties
F
in
in
the
92
NA-QMD
on
approac
.
h
.
.
.
.
.
.
.
.
Comparison
.
collisions
.
.
23
.
2.3.4
.
Numerics
.
.
ok
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
47
.
Selectiv
.
fragmen
.
via
.
excited
.
.
.
.
.
.
.
.
.
.
.
.
.
51
.
Gian
.
collectiv
.
vibrational
.
in
.
.
25
.
3
.
Laser-induced
.
dynamics
.
.
.
.
.
.
.
.
3.3.1
.
ground
.
prop
.
of
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
3.3.2
.
t
.
nonresonan
.
laser
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
3.3.3
.
excited
.
mo
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
61
.
Pump-prob
.
scenario
.
.
.
.
29
.
3.1
.
Ionization
.
of
.
diatomics
.
.
.
.
.
.
.
.
.
.
.
.
.
.
63
.
Collision-induced
.
dynamics
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.
.