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Isomer Selection inNO2ˉ · H2O · Ar
Rachael RelphRob Roscioli, Ben Elliott,
Joe Bopp, Tim Guasco, George GardenierMark Johnson
Johnson LabYale University
Presented at63rd International Symposium on Molecular Spectroscopy
The Ohio State University
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This project was made possible by:
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Pre
diss
ocia
tion
Yie
ld
1000 1400 1800 2800 3200 3600
Photon Energy, cm-1
The NO2‾ · H2O SystemNO2ˉ · H2O · Ar + h → NO2ˉ · H2O + Ar
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Pre
diss
ocia
tion
Yie
ld
Photon Energy, cm-1
OH Stretching Region
2800 3000 3200 3400 3600 3800
Clˉ · H2O
NO2ˉ · H2O
IHB
free
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MS-IR-MS-IR-MS
Sig
na
lTime of Flight, s
Argon-solvated Isomer 1Argon-solvated Isomer 2Isomer 2 fragment induced by pump laserIsomer 2 fragment induced by probe laser
hpump (P1)(scanned)
hprobe (P2)(fixed)
po
pu
latio
n
Reflectron 1 (R1)
Reflectron 2(R2)
Coaxial TOF(PA)
po
pu
latio
n
±1.5 keV
probefragment
pumpfragment
probefragment
pumpfragment
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MS-IR-MS-IR-MS
Sig
na
lTime of Flight, s
Argon-solvated Isomer 1Argon-solvated Isomer 2Isomer 2 fragment induced by pump laserIsomer 2 fragment induced by probe laser
hpump (P1)(scanned)
hprobe (P2)(fixed)
po
pu
latio
n
Reflectron 1 (R1)
Reflectron 2(R2)
Coaxial TOF(PA)
po
pu
latio
n
±1.5 keV
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2800 3000 3200 3400 3600 3800
Ion
Dip
Sig
nal
Pre
diss
ocia
tion
Yie
ld
Photon Energy, cm-1
Ion
Dip
Sig
nal
A
B
Sig
na
lTime of Flight, s
Argon-solvated Isomer 1Argon-solvated Isomer 2Isomer 2 fragment induced by pump laserIsomer 2 fragment induced by probe laser
hpump (P1)(scanned)
hprobe (P2)(fixed)
po
pu
latio
n
Reflectron 1 (R1)
Reflectron 2(R2)
Coaxial TOF(PA)
po
pu
latio
n
±1.5 keV
Motions of the Water Molecule
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2800 3000 3200 3400 3600 3800
Ion
Dip
Sig
nal
Pre
diss
ocia
tion
Yie
ld
Photon Energy, cm-1
Ion
Dip
Sig
nal
A
B
Motions of the Water Molecule
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Solvation Effects on NO2‾
Sig
na
lTime of Flight, s
Argon-solvated Isomer 1Argon-solvated Isomer 2Isomer 2 fragment induced by pump laserIsomer 2 fragment induced by probe laser
hpump (P1)(fixed)
hprobe (P2)(fixed)
po
pu
latio
n
Reflectron 1 (R1)
Reflectron 2(R2)
Coaxial TOF(PA)
po
pu
latio
n
±1.5 keV
Time of Flight, s
1000 1100 1200 1300 1400 1500
Photon Energy, cm-1
Time of Flight, s
Time of Flight, s
pump B
pump A
pump B
pump A
probefragment
modulation
probefragment
modulation
Pre
diss
ocia
tion
Yie
ld
NO str (back)2
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Solvation Effects on NO2‾
2800 3000 3200 3400 3600 3800P
redi
ssoc
iatio
n Y
ield
Photon Energy, cm-1
AB
1000 1100 1200 1300 1400 1500
Photon Energy, cm-1
Time of Flight, s
Time of Flight, s
pump B
pump A
pump B
pump A
probefragment
modulation
probefragment
modulation
Pre
diss
ocia
tion
Yie
ld
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1000 1400 1800 2800 3200 3600
Pre
diss
oci
atio
n Y
ield
Photon Energy, cm-1
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Conclusions
Successful application to a system with non-trivial spectral overlap of isomers
Demonstration of single point averaging approach to extend spectral range
Elucidation of solute response to different hydration motifs
Good prospects for providing secure assignments in many unpublished examples
of complex hydrated ion spectra
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1000 1400 1800 2800 3200 3600
Ca
lcu
late
d I
nte
nsi
tyP
red
isso
cia
tion
Yie
ld
Photon Energy, cm-1
The NO2‾ · H2O SystemNO2ˉ · H2O · Ar + h → NO2ˉ · H2O + Ar