Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H<sub>2</sub>O

Feng An; Shanyu Han; Xixi Hu; Kaijun Yuan; Daiqian Xie

doi:10.1063/1674-0068/cjcp2111241

Volume 35 Issue 1

Feb. 2022

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Feng An, Shanyu Han, Xixi Hu, Kaijun Yuan, Daiqian Xie. Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H2O[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 104-116. doi: 10.1063/1674-0068/cjcp2111241

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Feng An, Shanyu Han, Xixi Hu, Kaijun Yuan, Daiqian Xie. Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H₂O[J]. Chinese Journal of Chemical Physics , 2022, 35(1): 104-116. doi: 10.1063/1674-0068/cjcp2111241

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Adiabatic Potential Energy Surfaces and Photodissociation Mechanisms for Highly Excited States of H₂O

doi: 10.1063/1674-0068/cjcp2111241

a.
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China
b.
Department of Chemistry and Chemical Biology, University of New Mexico, New Mexico 87131, USA
c.
Kuang Yaming Honors School, Institute for Brain Sciences, Nanjing University, Nanjing 210023, China
d.
State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

More Information

Corresponding author: Daiqian Xie, E-mail: dqxie@nju.edu.cn
Received Date: 2021-11-20
Accepted Date: 2021-12-20
Publish Date: 2022-02-27

Abstract

Abstract

Full-dimensional adiabatic potential energy surfaces of the electronic ground state $ \tilde X $ and nine excited states $ \tilde A $, $ \tilde I $, $ \tilde B $, $ \tilde C $, $ \tilde D $, $ \tilde D' $, $ \tilde D'' $, $ \tilde E' $ and $ \tilde F $ of H$ _2 $O molecule are developed at the level of internally contracted multireference configuration interaction with the Davidson correction. The potential energy surfaces are fitted by using Gaussian process regression combining permutation invariant polynomials. With a large selected active space and extra diffuse basis set to describe these Rydberg states, the calculated vertical excited energies and equilibrium geometries are in good agreement with the previous theoretical and experimental values. Compared with the well-investigated photodissociation of the first three low-lying states, both theoretical and experimental studies on higher states are still limited. In this work, we focus on all the three channels of the highly excited state, which are directly involved in the vacuum ultraviolet photodissociation of water. In particular, some conical intersections of $ \tilde D $-$ \tilde E' $, $ \tilde E' $-$ \tilde F $, $ \tilde A $-$ \tilde I $ and $ \tilde I $-$ \tilde C $ states are clearly illustrated for the first time based on the newly developed potential energy surfaces (PESs). The nonadiabatic dissociation pathways for these excited states are discussed in detail, which may shed light on the photodissociation mechanisms for these highly excited states.
- Adiabatic potential energy surface,
- Highly excited state,
- Photodissociation mechanism,
- Conical intersection,
- Gaussian process regression

^†Part of Special Issue "In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary".

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References

[1]	X. Hu, L. Zhou, and D. Xie, WIREs Comput. Mol. Sci. 8, e1350 (2018).
[2]	P. Andresen, G. S. Ondrey, B. Titze, and E. W. Rothe, J. Chem. Phys. 80, 2548 (1984). doi: 10.1063/1.447049
[3]	P. Andresen, V. Beushausen, D. Hausler, H. W. Lulf, and E. W. Rothe, J. Chem. Phys. 83, 1429 (1985). doi: 10.1063/1.449412
[4]	R. Schinke, V. Engle, P. Andresen, D. Hausler, and G. G. Balintkurti, Phys. Rev. Lett. 55, 1180 (1985). doi: 10.1103/PhysRevLett.55.1180
[5]	A. U. Grunewald, K. H. Gericke, and F. J. Comes, Chem. Phys. Lett. 133, 501 (1987). doi: 10.1016/0009-2614(87)80067-2
[6]	D. Hausler, P. Andresen, and R. Schinke, J. Chem. Phys. 87, 3949 (1987). doi: 10.1063/1.452949
[7]	R. Schinke, R. L. Vanderwal, J. L. Scott, and F. F. Crim, J. Chem. Phys. 94, 283 (1991). doi: 10.1063/1.460395
[8]	V. Engel, V. Staemmler, R. L. Vanderwal, F. F. Crim, R. J. Sension, B. Hudson, P. Andresen, S. Hennig, K. Weide, and R. Schinke, J. Phys. Chem. 96, 3201 (1992). doi: 10.1021/j100187a007
[9]	M. Brouard, S. R. Langford, and D. E. Manolopoulos, J. Chem. Phys. 101, 7458 (1994). doi: 10.1063/1.468268
[10]	M. Brouard and S. R. Langford, J. Chem. Phys. 106, 6354 (1997). doi: 10.1063/1.473625
[11]	R. Schinke, V. Engel, and V. Staemmler, Chem. Phys. Lett. 116, 165 (1985). doi: 10.1016/0009-2614(85)80147-0
[12]	G. G. Balintkurti, J. Chem. Phys. 84, 4443 (1986). doi: 10.1063/1.450015
[13]	S. Hennig, V. Engel, R. Schinke, and V. Staemmler, Chem. Phys. Lett. 149, 455 (1988). doi: 10.1016/0009-2614(88)80363-4
[14]	K. Kühl and R. Schinke, Chem. Phys. Lett. 158, 81 (1989). doi: 10.1016/0009-2614(89)87298-7
[15]	J. Z. Zhang and D. G. Imre, J. Chem. Phys. 90, 1666 (1989). doi: 10.1063/1.456060
[16]	L. Zhou, D. Xie, Z. Sun, and H. Guo, J. Chem. Phys. 140, 024310 (2014). doi: 10.1063/1.4861230
[17]	F. Flouquet and J. A. Horsley, J. Chem. Phys. 60, 3767 (1974). doi: 10.1063/1.1680817
[18]	E. Segev and M. Shapiro, J. Chem. Phys. 77, 5604 (1982). doi: 10.1063/1.443767
[19]	G. Theodorakopoulos, I. D. Petsalakis, and R. J. Buenker, Chem. Phys. 96, 217 (1985). doi: 10.1016/0301-0104(85)85086-2
[20]	R. N. Dixon, Mol. Phys. 54, 333 (1985). doi: 10.1080/00268978500100271
[21]	L. J. Dunne, H. Guo, and J. N. Murrell, Mol. Phys. 62, 283 (1987). doi: 10.1080/00268978700102201
[22]	K. Weide and R. Schinke, J. Chem. Phys. 87, 4627 (1987). doi: 10.1063/1.452824
[23]	K. Weide and R. Schinke, J. Chem. Phys. 90, 7150 (1989). doi: 10.1063/1.456680
[24]	K. Weide, K. Kühl, and R. Schinke, J. Chem. Phys. 91, 3999 (1989). doi: 10.1063/1.456830
[25]	H. Guo, Mol. Phys. 68, 249 (1989). doi: 10.1080/00268978900102101
[26]	B. Heumann, K. Kuhl, K. Weide, R. Duren, B. Hess, U. Meier, S. D. Peyerimhoff, and R. Schinke, Chem. Phys. Lett. 166, 385 (1990). doi: 10.1016/0009-2614(90)85048-H
[27]	M. von Dirke, B. Heumann, K. Kühl, T. Schröder, and R. Schinke, J. Chem. Phys. 101, 2051 (1994). doi: 10.1063/1.467713
[28]	R. N. Dixon, J. Chem. Phys. 102, 301 (1995). doi: 10.1063/1.469403
[29]	D. R. Yarkony, Mol. Phys. 93, 971 (1998).
[30]	R. van Harrevelt and M. C. van Hemert, J. Chem. Phys. 112, 5777 (2000). doi: 10.1063/1.481153
[31]	R. van Harrevelt and M. C. van Hemert, J. Chem. Phys. 112, 5787 (2000). doi: 10.1063/1.481154
[32]	R. van Harrevelt, M. C. van Hemert, and G. C. Schatz, J. Phys. Chem. A 105, 11480 (2001).
[33]	R. van Harrevelt and M. C. van Hemert, J. Phys. Chem. A 112, 3002 (2008). doi: 10.1021/jp711857w
[34]	T. Carrington, J. Chem. Phys. 41, 2012 (1964). doi: 10.1063/1.1726197
[35]	A. Hodgson, J. P. Simons, M. N. R. Ashfold, J. M. Bayley, and R. N. Dixon, Mol. Phys. 54, 351 (1985). doi: 10.1080/00268978500100281
[36]	H. J. Krautwald, L. Schnieder, K. H. Welge, and M. N. R. Ashfold, Faraday Discuss. 82, 99 (1986). doi: 10.1039/DC9868200099
[37]	D. H. Mordaunt, M. N. R. Ashfold, and R. N. Dixon, J. Chem. Phys. 100, 7360 (1994). doi: 10.1063/1.466880
[38]	R. N. Dixon, D. W. Hwang, X. F. Yang, S. Harich, J. J. Lin, and X. Yang, Science 285, 1249 (1999). doi: 10.1126/science.285.5431.1249
[39]	D. W. Hwang, X. F. Yang, S. Harich, J. J. Lin, and X. Yang, J. Chem. Phys. 110, 4123 (1999). doi: 10.1063/1.478294
[40]	A. H. Zanganeh, J. H. Fillion, J. Ruiz, M. Castillejo, J. L. Lemaire, N. Shafizadeh, and F. Rostas, J. Chem. Phys. 112, 5660 (2000). doi: 10.1063/1.481141
[41]	S. A. Harich, D. W. H. Hwang, X. Yang, J. J. Lin, X. Yang, and R. N. Dixon, J. Chem. Phys. 113, 10073 (2000). doi: 10.1063/1.1322059
[42]	S. A. Harich, X. Yang, D. W. H. Hwang, J. J. Lin, X. Yang, and R. N. Dixon, J. Chem. Phys. 114, 7830 (2001). doi: 10.1063/1.1364683
[43]	S. A. Harich, Y. F. Yang, and X. M. Yang, Phys. Rev. Lett. 87, 253201 (2001). doi: 10.1103/PhysRevLett.87.253201
[44]	J. H. Fillion, R. van Harrevelt, J. Ruiz, M. Castillejo, A. H. Zanganeh, J. L. Lemaire, M. C. van Hemert, and F. Rostas, J. Phys. Chem. A 105, 11414 (2001).
[45]	J. Underwood and C. Wittig, Chem. Phys. Lett. 386, 190 (2004). doi: 10.1016/j.cplett.2004.01.030
[46]	B. M. Cheng, C. Y. Chung, M. Bahou, Y. P. Lee, L. C. Lee, R. van Harrevelt, and M. C. van Hemert, J. Chem. Phys. 120, 224 (2004). doi: 10.1063/1.1630304
[47]	R. Mota, R. Parafita, A. Giuliani, M. J. Hubin-Franskin, J. M. C. Lourenco, G. Garcia, S. V. Hoffmann, N. J. Mason, P. A. Ribeiro, M. Raposo, and P. Limao-Vieira, Chem. Phys. Lett. 416, 152 (2005). doi: 10.1016/j.cplett.2005.09.073
[48]	Y. Cheng, K. Yuan, L. Cheng, Q. Guo, D. Dai, and X. Yang, J. Chem. Phys. 134, 064301 (2011). doi: 10.1063/1.3554213
[49]	M. von Dirke, B. Heumann, R. Schinke, R. J. Sension, and B. S. Hudson, J. Chem. Phys. 99, 1050 (1993). doi: 10.1063/1.465404
[50]	J. Bin, D. Q. Xie, and H. Guo, J. Chem. Phys. 136, 034302 (2012). doi: 10.1063/1.3676725
[51]	H. T. Wang, W. S. Felps, and S. P. McGlynn, J. Chem. Phys. 67, 2614 (1977). doi: 10.1063/1.435173
[52]	M. N. R. Ashfold, J. M. Bayley, and R. N. Dixon, Chem. Phys. 84, 35 (1984). doi: 10.1016/0301-0104(84)80004-X
[53]	M. N. R. Ashfold, J. M. Bayley, and R. N. Dixon, Can. J. Phys. 62, 1806 (1984). doi: 10.1139/p84-226
[54]	H. H. Kuge and K. Kleinermanns, J. Chem. Phys. 90, 46 (1989). doi: 10.1063/1.456497
[55]	C. Fotakis, C. B. McKendrick, and R. J. Donovan, Chem. Phys. Lett. 80, 598 (1981). doi: 10.1016/0009-2614(81)85086-5
[56]	G. Meijer, J. J. Termeulen, P. Andresen, and A. Bath, J. Chem. Phys. 85, 6914 (1986). doi: 10.1063/1.451845
[57]	K. Yuan, Y. Cheng, L. Cheng, Q. Guo, D. Dai, X. Wang, X. Yang, and R. N. Dixon, Proc. Natl. Acad. Sci. USA 105, 19148 (2008). doi: 10.1073/pnas.0807719105
[58]	C. H. Yang, G. Sarma, J. J. ter Meulen, D. H. Parker, and C. M. Western, Phys. Chem. Chem. Phys. 12, 13983 (2010). doi: 10.1039/c0cp00946f
[59]	K. Yuan, R. N. Dixon, and X. Yang, Accounts Chem. Res. 44, 369 (2011). doi: 10.1021/ar100153g
[60]	K. Yuan, Y. Cheng, L. Cheng, Q. Guo, D. Dai, X. Yang, and R. N. Dixon, J. Chem. Phys. 133, 134301 (2010). doi: 10.1063/1.3487736
[61]	Y. Cheng, L. Cheng, Q. Guo, K. Yuan, D. Dai, X. Wang, R. N. Dixon, and X. Yang, J. Chem. Phys. 133, 034307 (2010). doi: 10.1063/1.3457942
[62]	L. Cheng, K. Yuan, Y. Cheng, Q. Guo, X. Yang, and R. N. Dixon, Mol. Phys. 108, 905 (2010). doi: 10.1080/00268970903563469
[63]	L. Cheng, K. Yuan, Y. Cheng, Q. Guo, T. Wang, D. Dai, X. Yang, and R. N. Dixon, J. Phys. Chem. A 115, 1500 (2011). doi: 10.1021/jp109169f
[64]	Z. He, D. Yang, Z. Chen, K. Yuan, D. Dai, G. Wu, and X. Yang, Phys. Chem. Chem. Phys. 19, 29795 (2017). doi: 10.1039/C7CP06286A
[65]	R. N. Dixon, T. A. A. Oliver, L. Cheng, Y. Cheng, K. Yuan, and X. Yang, J. Chem. Phys. 138, 104306 (2013). doi: 10.1063/1.4794158
[66]	D. M. Hirst and M. S. Child, Mol. Phys. 77, 463 (1992). doi: 10.1080/00268979200102551
[67]	O. Steinkellner, F. Noack, H. H. Ritze, W. Radloff, and I. V. Hertel, J. Chem. Phys. 121, 1765 (2004). doi: 10.1063/1.1760732
[68]	K. Yuan, L. Cheng, Y. Cheng, Q. Guo, D. Dai, and X. Yang, J. Chem. Phys. 131, 074301 (2009). doi: 10.1063/1.3168398
[69]	P. L. Smith, K. Yoshino, H. E. Griesinger, and J. H. Black, Astrophys. J. 250, 166 (1981). doi: 10.1086/159359
[70]	J. H. Fillion, J. Ruiz, X. F. Yang, M. Castillejo, F. Rostas, and J. L. Lemaire, J. Chem. Phys. 120, 6531 (2004). doi: 10.1063/1.1652566
[71]	H. Wang, Y. Yu, Y. Chang, S. Su, S. Yu, Q. Li, K. Tao, H. Ding, J. Yang, G. Wang, L. Che, Z. He, Z. Chen, X. Wang, W. Zhang, D. Dai, G. Wu, K. Yuan, and X. Yang, J. Chem. Phys. 148, 124301 (2018). doi: 10.1063/1.5022108
[72]	Y. Chang, S. Yu, Q. Li, Y. Yu, H. Wang, S. Su, Z. Chen, L. Che, X. Wang, W. Zhang, D. Dai, G. Wu, K. Yuan, and X. Yang, Rev. Sci. Instrum. 89, 063113 (2018). doi: 10.1063/1.5017757
[73]	Y. Chang, F. An, Q. Li, Z. Luo, L. Che, J. Yang, Z. Chen, W. Zhang, G. Wu, X. Hu, D. Xie, K. Yuan, and X. Yang, J. Phys. Chem. Lett. 11, 7617 (2020). doi: 10.1021/acs.jpclett.0c02320
[74]	Y. Chang, Q. Li, F. An, Z. Luo, Y. Zhao, Y. Yu, Z. He, Z. Chen, L. Che, H. Ding, W. Zhang, G. Wu, X. Hu, D. Xie, J. M. C. Plane, W. Feng, C. M. Western, M. N. R. Ashfold, K. Yuan, and X. Yang, J. Phys. Chem. Lett. 11, 9086 (2020). doi: 10.1021/acs.jpclett.0c02803
[75]	Y. Chang, Y. Yu, F. An, Z. Luo, D. Quan, X. Zhang, X. Hu, Q. Li, J. Yang, Z. Chen, L. Che, W. Zhang, G. Wu, D. Xie, M. N. R. Ashfold, K. Yuan, and X. Yang, Nat. Commun. 12, 2476 (2021). doi: 10.1038/s41467-021-22824-7
[76]	Y. Chang, Z. He, Z. Luo, J. Zhou, Z. Zhang, Z. Chen, J. Yang, Y. Yu, Q. Li, L. Che, G. Wu, X. Wang, X. Yang, and K. Yuan, Chin. J. Chem. Phys. 33, 139 (2020). doi: 10.1063/1674-0068/cjcp2001008
[77]	H. J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985). doi: 10.1063/1.448627
[78]	P. J. Knowles and H. J. Werner, Chem. Phys. Lett. 115, 259 (1985). doi: 10.1016/0009-2614(85)80025-7
[79]	H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, WIREs Comput. Mol. Sci. 2, 242 (2012). doi: 10.1002/wcms.82
[80]	K. A. Peterson, T. B. Adler, and H. J. Werner, J. Chem. Phys. 128, 084102 (2008). doi: 10.1063/1.2831537
[81]	T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). doi: 10.1063/1.456153
[82]	B. J. Braams and J. M. Bowman, Int. Rev. Phys. Chem. 28, 577 (2009). doi: 10.1080/01442350903234923
[83]	B. Jiang, J. Li, and H. Guo, Int. Rev. Phys. Chem. 35, 479 (2016). doi: 10.1080/0144235X.2016.1200347
[84]	B. Jiang and H. Guo, J. Chem. Phys. 139, 054112 (2013). doi: 10.1063/1.4817187
[85]	A. P. Bartok and C. Gábor, Int. J. Quantum Chem. 115, 1051 (2015). doi: 10.1002/qua.24927
[86]	J. Cui and R. V. Krems, Phys. Rev. Lett. 115, 073202 (2015). doi: 10.1103/PhysRevLett.115.073202
[87]	B. Kolb, P. Marshall, B. Zhao, B. Jiang, and H. Guo, J. Phys. Chem. A 121, 2552 (2017). doi: 10.1021/acs.jpca.7b01182
[88]	Y. Guan, S. Yang, and D. H. Zhang, Mol. Phys. 116, 823 (2018). doi: 10.1080/00268976.2017.1407460
[89]	Kocijan, Modelling and Control of Dynamic Systems Using Gaussian Process Models, Springer International Publishing, (2016).
[90]	C. E. Rasmussen and C. K. I. Williams, Gaussian Processes for Machine Learning (Adaptive Computation and Machine Learning), The MIT Press, (2005).
[91]	B. Minasny and A. B. McBratney, Geoderma 128, 192 (2005). doi: 10.1016/j.geoderma.2005.04.003
[92]	C. Zhu, R. H. Byrd, P. Lu, and J. Nocedal, ACM T. Math. Software 23, 550 (1997). doi: 10.1145/279232.279236
[93]	J. L. Morales and J. Nocedal, ACM T. Math. Software 38, 1 (2011).
[94]	Z. L. Cai, D. J. Tozer, and J. R. Reimers, J. Chem. Phys. 113, 7084 (2000). doi: 10.1063/1.1312826
[95]	G. Theodorakopoulos, I. D. Petsalakis, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. Lett. 105, 253 (1984). doi: 10.1016/0009-2614(84)85024-1
[96]	S. Bell, J. Mol. Spectrosc. 16, 205 (1965). doi: 10.1016/0022-2852(65)90098-6
[97]	J. W. C. Johns, Can. J. Phys. 49, 944 (1971). doi: 10.1139/p71-114
[98]	G. Herzberg, Molecular Spectra and Molecular Structure, Volume 3, Electronic Spectra and Electronic Structure of Polyatomic Molecules, Princeton: D. Van Nostrand Company, Inc. (1966).
[99]	E. H. Abramson, J. Zhang, and D. G. Imre, J. Chem. Phys. 93, 947 (1990). doi: 10.1063/1.459120
[100]	A. R. Hoy and P. R. Bunker, J. Mol. Spectrosc. 74, 1 (1979). doi: 10.1016/0022-2852(79)90019-5
[101]	A. Chutjian, R. I. Hall, and S. Trajmar, J. Chem. Phys. 63, 892 (1975). doi: 10.1063/1.431370
[102]	J. W. C. Johns, Can. J. Phys. 41, 209 (1963). doi: 10.1139/p63-027
[103]	R. D. Gilbert, M. S. Child, and J. W. C. Johns, Mol. Phys. 74, 473 (1991). doi: 10.1080/00268979100102371
[104]	J. N. Murrell, S. Carter, I. M. Mills, and M. F. Guest, Mol. Phys. 42, 605 (1981). doi: 10.1080/00268978100100491
[105]	A. E. Kramida, Atom. Data Nucl. Data 96, 586 (2010). doi: 10.1016/j.adt.2010.05.001
[106]	C. E. Moore, Tables of Spectra of Hydrogen, Carbon, Nitrogen, and Oxygen Atoms and Ions, Boca Raton: CRC Press, (1993).
[107]	W. Kołos, Chem. Phys. Lett. 31, 43 (1975). doi: 10.1016/0009-2614(75)80053-4
[108]	T. S. Ho, T. Hollebeek, H. Rabitz, L. B. Harding, and G. C. Schatz, J. Chem. Phys. 105, 10472 (1996). doi: 10.1063/1.472977
[109]	A. J. Dobbyn and P. J. Knowles, Mol. Phys. 91, 1107 (1997).
[110]	K. M. Hickson and Y. V. Suleimanov, J. Phys. Chem. A 121, 1916 (2017). doi: 10.1021/acs.jpca.7b00722
[111]	F. Schneider, F. D. Giacomo, and F. A. Gianturco, J. Chem. Phys. 104, 5153 (1996). doi: 10.1063/1.471142
[112]	G. Durand and X. Chapuisat, Chem. Phys. 96, 381 (1985). doi: 10.1016/0301-0104(85)85101-6