Advances in Chemical Physics, Volume 144

259 Pages·2010·5.145 MB·English

ADVANCES IN CHEMICAL PHYSICS
VOLUME144
EDITORIAL BOARD
MOUNGI G. BAWENDI, Department of Chemistry, Massachusetts Institute of
Technology, Cambridge, Massachusetts, USA
KURT BINDER, Condensed Matter Theory Group, Institut Fu¨r Physik, Johannes
Gutenberg-Universita¨t, Mainz, Germany
WILLIAM T. COFFEY, Department of Electronics and Electrical Engineering, Trinity
College, University of Dublin, Dublin, Ireland
KARL F. FREED, Department of Chemistry, James Franck Institute, University of
Chicago, Chicago, Illinois USA
DAANFRENKEL,DepartmentofChemistry,TrinityCollege,UniversityofCambridge,
Cambridge, United Kingdom
PIERREGASPARD,CenterforNonlinearPhenomenaandComplexSystems,Universite´
Libre de Bruxelles, Brussels, Belgium
MARTINGRUEBELE,SchoolofChemicalSciencesandBeckmanInstitute,Directorof
Center for Biophysics and Computational Biology, University of Illinois at
Urbana-Champaign, Urbana, Illinois USA
JEAN-PIERREHANSEN,DepartmentofChemistry,UniversityofCambridge,Cambridge,
UnitedKingdom
GERHARD HUMMER, Chief, Theoretical Biophysics Section, NIDDK-National
Institutes of Health, Bethesda, Maryland USA
RONNIEKOSLOFF,DepartmentofPhysicalChemistry,InstituteofChemistryandFritz
Haber Center for Molecular Dynamics, The Hebrew University of Jerusalem,
Israel
TODD J. MARTINEZ, Department of Chemistry, University of Illinois at Urbana-
Champaign, Urbana, Illinois USA
JOSEONUCHIC,DepartmentofPhysics,Co-DirectorCenterforTheoreticalBiological
Physics, University of California at San Diego, La Jolla, California USA
GEORGE SCHATZ, Department of Chemistry, Northwestern University, Evanston,
Illinois USA
NORBERT SCHERER, Department of Chemistry, James Franck Institute, University of
Chicago, Chicago, Illinois USA
STEVEN J. SIBENER, Department of Chemistry, James Franck Institute, University of
Chicago, Chicago, Illinois USA
ANDREI TOKMAKOFF, Department of Chemistry, Massachusetts Institute of Technol-
ogy, Cambridge, Massachusetts USA
DONALDG.TRUHLAR,DepartmentofChemistry,UniversityofMinnesota,Minneapolis,
MinnesotaUSA
JOHNC.TULLY,DepartmentofChemistry,YaleUniversity,NewHaven,Connecticut,
USA
ADVANCES IN
CHEMICAL PHYSICS
VOLUME144
Series Editor
STUARTA. RICE
DepartmentofChemistry
and
TheJamesFranckInstitute
TheUniversityofChicago
Chicago,Illinois
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CONTRIBUTORS TO VOLUME 144
JAMES F. LUTSKO, Center for Nonlinear Phenomena and Complex Systems CP
231, Universite Libre de Bruxelles, 1050 Brussels, Belgium
KAZUO TAKATSUKA, Department of Basic Science, Graduate School of Arts and
Sciences, University of Tokyo, Komaba, 153-8902, Tokyo, Japan
TAKEHIROYONEHARA,DepartmentofBasicScience,GraduateSchoolofArtsand
Sciences, University of Tokyo, Komaba, 153-8902, Tokyo, Japan
J. STECKI, Department III, Institute of Physical Chemistry, Polish Academy of
Sciences, Warsaw, Poland
v
INTRODUCTION
Fewofuscananylongerkeepupwiththefloodpfscientificliterature,even
in specialized subfields. Any attempt to do more and be broadly educated
with respect to a large domain of science has the appearance of tilting at
windmills.Yetthesynthesisofideasdrawnfromdifferentsubjectsintonew,
powerful, general concepts is as valuable as ever, and the desire to remain
educated persists in all scientists. This series, Advances in Chemical
Physics,is devoted tohelpingthereader obtain generalinformationabouta
wide variety of topics in chemical physics, a field that we interpret very
broadly. Our intent is to have experts present comprehensive analyses of
subjects of interest and to encourage the expression of individual points of
view. We hope that this approach to the presentation of an overview of a
subjectwillbothstimulatenewresearchandserveasapersonalizedlearning
text for beginners in a field.
STUARTA. RICE
vii
CONTENTS
RECENT DEVELOPMENTS IN CLASSICAL DENSITY FUNCTIONALTHEORY 1
By James F. Lutsko
NONADIABATIC CHEMICAL DYNAMICS IN INTERMEDIATE AND INTENSE
LASER FIELDS 93
By Kazuo Takatsuka and Takehiro Yonehara
LIQUID BILAYER AND ITS SIMULATION 157
By J. Stecki
AUTHOR INDEX 221
SUBJECT INDEX 229
ix
z
H (on z-axis)
1
H4 C y
H (on yz-plane)
2
H x
3
Figure1. Methane(CH)inthecoordinates.
4
Z
H Y
1 O
C
H
4
H
3
H
2 X
Figure2. Methylalcohol(CHOH)inthecoordinates.
3
z
H
3
y
B
1
B
2
H
x
H
4
Figure3. Diborane(HBHBH)inthecoordinates.
2 2 2
hr) 3 (a)
o
b
(1 2
H
C
5 (b)
4
3
2
3
(a)
2
5 (b)
4
include
3
not include
2
0 Time (fs) 20
Figure4. EffectofthenonadiabaticcouplingXIkJonthetime-dependentdistanceofaC–Hbondof
methane.TheupperpairandlowerpairofpanelsrepresentthecaseofEs¼0.02and0.06,respectively.
Panels(a)and(b)areforv¼0.057and0.516,respectively.Ineachpanel,thesolid(dotted)curvesshow
theresultinthepresence(absence)ofthelaserfield.
1
(a)
0
0
(b)
er-2
d
or
d -4
n
o2
b (a)
11
H
C0

-1
0
(b)
-2 include
not include
-4
0 Time (fs) 20
Figure5. EffectofthenonadiabaticcouplingXIkJonthetime-dependentbondorderofaCHbond
ofmethane.TheconfigurationofthepanelsisthesameasthatofFig.4
3.6
E=0.02 with X k
E=0.04 IJ
hr) 3.2 E=0.06
o E=0.08
(b1 2.8
H
C- 2.4

2
0 Time (fs) 20
3.6
without X k
IJ
hr) 3.2
o
(b1 2.8
H
C- 2.4

2
0 Time (fs) 20
Figure6. Time-dependentC–HdistanceofmethanealongafieldpolarizationparalleltothisCH
withXIkJ(upperpanel)andwithoutXIkJ(lowerpanel).ContinuumIR(v¼0:057)laserfieldwiththe
fieldstrengthofEs¼0:02,0.04,0.06,and0.08areapplied.
1
n
atio 0.5
ul
p E=0.02
Po E=0.04
0 E=0.06
E=0.08 with X k
IJ
0 Time (fs) 20
1
n
atio 0.5
ul
p
o
P 0
without X k
IJ
0 Time (fs) 20
Figure7. VariationofthepopulationoftheelectronicgroundstateofmethanewithXIkJ(upper
panel)andwithoutXIkJ(lowerpanel).ContinuumIR(v¼0:057)laserfieldwiththefieldstrengthof
Es¼0:02,0.04,0.06,and0.08areapplied.