Formaldehyde and hydrogen peroxide are two important realistic molecules in atmospheric chemistry. We implement path integral Liouville dynamics (PILD) to calculate the dipole-derivative autocorrelation function for obtaining the infrared spectrum. In comparison to exact vibrational frequencies, PILD faithfully captures most nuclear quantum effects in vibrational dynamics as temperature changes and as the isotopic substitution occurs.
REFERENCES
[1]
J.
Liu
and W. H.
Miller
, J. Chem. Phys.
126
, 234110
(2007
).[2]
J.
Liu
and W. H.
Miller
, J. Chem. Phys.
128
, 144511
(2008
).[3]
J.
Liu
and W. H.
Miller
, J. Chem. Phys.
131
, 074113
(2009
).[4]
J.
Liu
and W. H.
Miller
, J. Chem. Phys.
134
, 104102
(2011
).[5]
J.
Liu
and W. H.
Miller
, J. Chem. Phys.
134
, 104101
(2011
).[6]
J.
Liu
, J. Chem. Phys.
134
, 194110
(2011
).[7]
Q.
Shi
and E.
Geva
, J. Chem. Phys.
119
, 9030
(2003
).[8]
A.
Horikoshi
and K.
Kinugawa
, J. Chem. Phys.
122
, 174104
(2005
).[9]
J.
Liu
and Z. J.
Zhang
, J. Chem. Phys.
144
, 034307
(2016
).[10]
J. P.
Pinto
, G. R.
Gladstone
, and Y. L.
Yung
, Science
210
, 183
(1980
).[11]
D. J.
Luecken
, S. L.
Napelenok
, M.
Strum
, R.
Scheffe
, and S.
Phillips
, Environ. Sci.
Technol.
52
, 4668
(2018
).[12]
Z.
Li
, A. N.
Schwier
, N.
Sareen
, and V. F.
McNeill
, Atmos. Chem.
Phys.
11
, 11617
(2011
).[13]
T.
Salthammer
, S.
Mentese
, and R.
Marutzky
, Chem. Rev.
110
, 2536
(2010
).[14]
T.
Salthammer
, Angew. Chem. Int.
Ed.
52
, 3320
(2013
).[15]
L.
Zhu
, D. J.
Jacob
, F. N.
Keutsch
, L. J.
Mickley
, R.
Scheffe
, M.
Strum
, G. G.
Abad
, K.
Chance
, K.
Yang
, B.
Rappenglck
, D. B.
Millet
, M.
Baasandorj
, L.
Jaegĺe
, and V.
Shah
, Environ. Sci.
Technol.
51
, 5650
(2017
).[16]
R. H.
Hunt
, R. A.
Leacock
, C. W.
Peters
, and K. T.
Hecht
, J. Chem. Phys.
42
, 1931
(1965
).[17]
J. E.
Carpenter
and F.
Weinhold
, J. Phys. Chem.
90
, 6405
(1986
).[18]
M.
Praprotnik
and D.
Janžič
, J. Chem. Phys.
122
, 174102
(2005
).[19]
H.
Romanowski
, J M.
Bowman
, and L. B.
Harding
, J. Chem. Phys.
82
, 4155
(1985
).[20]
M. J.
Bramley
and N. C.
Handy
, J. Chem. Phys.
98
, 1378
(1993
).[21]
J. D.
Rogers
and J. J.
Hillman
, J. Chem. Phys.
75
, 1085
(1981
).[22]
R.
Chen
, G.
Ma
, and H.
Guo
, Chem. Phys. Lett.
320
, 567
(2000
).[23]
R.
Chen
, G.
Ma
, and H.
Guo
, J. Chem. Phys.
114
, 4763
(2001
).[24]
E. L.
Klinting
, D.
Lauvergnat
, and O.
Christiansen
, J. Chem. Theo.
Comp.
16
, 4505
(2020
).[25]
P. A.
Gigúere
and T. K. K.
Srinivasan
, J. Raman
Spectrosc.
2
, 125
(1974
).[26]
C.
Camy-Peyret
, J. M.
Flaud
, J. W. C.
Johns
, and M.
Nöel
, J. Mol. Spectrosc.
155
, 84
(1992
).[27]
J. M.
Flaud
, C.
Camy-Peyret
, J. W. C.
Johns
, and B.
Carli
, J. Chem. Phys.
91
, 1504
(1989
).[28]
A.
Perrin
, A.
Valentin
, J. M.
Flaud
, C.
Camypeyret
, L.
Schriver
, A.
Schriver
, and P.
Arcas
, J. Mol. Spectrosc.
171
, 358
(1995
).[29]
A.
Perrin
, J. M. Flaud, C.
Camy-Peyret, A. Goldman, F. J. Murcray, and R. D. Blatherwick, J. Mol.
Spectrosc.
142
, 129
(1990
).[30]
J. J.
Hillman
, D. E.
Jennings
, W. B.
Olson
, and A.
Goldman
, J. Mol.
Spectrosc.
117
, 46
(1986
).[31]
W. B.
Olson
, R. H.
Hunt
, B. W.
Young
, A. G.
Maki
and J. W.
Brault
, J. Mol. Spectrosc.
127
, 12
(1988
).[32]
W. B.
Cook
, R. H.
Hunt
, W. N.
Shelton
, and F. A.
Flaherty
, J. Mol.
Spectrosc.
171
, 91
(1995
).[33]
[34]
H.
Sakugawa
, I. R.
Kaplan
, W.
Tsai
, and Y.
Cohen
, Environ. Sci.
Technol.
24
, 1452
(1990
).[35]
G. W.
Robinson
and V. E.
DiGiorgio
, Can. J. Chem.
36
, 31
(1958
).[36]
J. T.
Massey
and R. W.
Hart
, J. Chem. Phys.
23
, 942
(1955
).[37]
J. M. L.
Martin
, T. J.
Lee
, and P. R.
Taylor
, J. Mol. Spectrosc.
160
, 105
(1993
).[38]
J.
Koput
, S.
Carter
, and N. C.
Handy
, J. Phys. Chem. A
102
, 6325
(1998
).[39]
M.
Bonfanti
, J.
Petersen
, P.
Eisenbrandt
, I.
Burghardt
, and E.
Pollak
, J. Chem. Theory
Comput.
14
, 5310
(2018
).[40]
J.
Tatchen
and E.
Pollak
, J. Chem. Phys.
130
, 041103
(2009
).[41]
D. P.
Chong
and Y.
Takahata
, Chem. Phys.
Lett.
418
, 286
(2006
).[42]
M.
Mladenovíc
, Spectrochim. Acta A
Mol. Biomol. Spectrosc.
58
, 809
(2002
).[43]
R. M.
Levy
, D. B.
Kitchen
, J. T.
Blair
, and K.
Krogh-Jespersen
, J. Phys.
Chem.
94
, 4470
(1990
).[44]
T. H.
Dunning
and V.
McKoy
, J. Chem. Phys.
48
, 5263
(1968
).[45]
J.
Koput
, S.
Carter
, and N. C.
Handy
, J. Chem. Phys.
115
, 8345
(2001
).[46]
D. V.
Ilyin
, W. A.
Goddard
III, J. J.
Oppenheim
, and T.
Cheng
, Proc. Natl. Acad. Sci.
USA
116
, 18202
(2019
).[47]
M. T. C.
Martins-Costa
and M. F.
Ruiz-López
, Chem. Phys.
332
, 341
(2007
).[48]
J.
Liu
, W. H.
Miller
, G. S.
Fanourgakis
, S. S.
Xantheas
, S.
Imoto
, and S.
Saito
, J. Chem. Phys.
135
, 244503
(2011
).[49]
J.
Liu
, J. Chem. Phys.
140
, 224107
(2014
).[50]
E. L.
Pollock
and D. M.
Ceperley
, Phys. Rev. B
30
, 2555
(1984
).[51]
M. E.
Tuckerman
, B. J.
Berne
, G. J.
Martyna
, and M. L.
Klein
, J. Chem. Phys.
99
, 2796
(1993
).[52]
J.
Liu
, D. Z.
Li
, and X.
Liu
, J. Chem. Phys.
145
, 024103
(2016
).[53]
D. Z.
Li
, X.
Han
, Y. C.
Chai
, C.
Wang
, Z. J.
Zhang
, Z. F.
Chen
, J.
Liu
, and J. S.
Shao
, J. Chem. Phys.
147
, 184104
(2017
).[54]
D. Z.
Li
, Z. F.
Chen
, Z. J.
Zhang
, and J.
Liu
, Chin. J. Chem. Phys.
30
, 735
(2017
).[55]
Z. J.
Zhang
, X.
Liu
, Z. F.
Chen
, H. F.
Zheng
, K. Y.
Yan
, and J.
Liu
, J. Chem. Phys.
147
, 034109
(2017
).[56]
Z. J.
Zhang
, K. Y.
Yan
, X.
Liu
, and J.
Liu
, Chin. Sci. Bull.
63
, 3467
(2018
).[57]
J.
Liu
, D. Z.
Li
, and X.
Liu
, Sci. Sin. Chim.
46
, 27
(2016
).[58]
X.
Liu
and J.
Liu
, J. Chem. Phys.
148
, 102319
(2018
).[59]
H. B.
Wang
, X.
Liu
, and J.
Liu
, Chin. J. Chem. Phys.
31
, 446
(2018
).[60]
[61]
This content is only available via PDF.
© 2020 Chinese Physical Society.
2020
Chinese Physical Society
You do not currently have access to this content.
