Search in:

Advanced search

Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 119, 2021 - Issue 21-22: Special Issue of Molecular Physics in Honour of John Stanton

Submit an article Journal homepage

291

Views

CrossRef citations to date

Altmetric

John Stanton Special Issue: Theory Meets Experiment

Vibrational energy levels of the S₀ and S₁ states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix

Changjian Xiea Institute of Modern Physics, Northwest University, Xi’an, Shaanxi, People’s Republic of ChinaCorrespondence[email protected]
View further author information

Yafu Guanb Department of Chemistry, Johns Hopkins University, Baltimore, MD, USAView further author information

David R. Yarkonyb Department of Chemistry, Johns Hopkins University, Baltimore, MD, USAView further author information

Hua Guoc Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM, USAView further author information

Article: e1918775 | Received 08 Feb 2021, Accepted 08 Apr 2021, Published online: 03 May 2021

Cite this article
https://doi.org/10.1080/00268976.2021.1918775
CrossMark

Full Article
Figures & data
References
Citations
Metrics
Reprints & Permissions

References

B.J. Finlayson-Pitts and J.N. Pitts, Atmospheric Chemistry (Wiley, New York, 1986).
Google Scholar
J.G. Mangum, J. Darling, K.M. Menten and C. Henkel, Astrophys. J. 673, 832 (2008). doi:10.1086/524354.
Web of Science ®Google Scholar
D.J. Clouthier and D.A. Ramsay, Annu. Rev. Anal. Chem. 34, 31 (1983). doi:10.1146/annurev.pc.34.100183.000335.
Web of Science ®Google Scholar
C.B. Moore and J.C. Weisshaar, Annu. Rev. Phys. Chem. 34, 525 (1983). doi:10.1146/annurev.pc.34.100183.002521.
Web of Science ®Google Scholar
C.M.L. Kerr and D.A. Ramsay, J. Mole. Spectrosc. 87, 575 (1981). doi:10.1016/0022-2852(81)90428-8.
Web of Science ®Google Scholar
J.B. Simonsen, N. Rusteika, M.S. Johnson and T.I. Sølling, Phys. Chem. Chem. Phys. 10, 674 (2008). doi:10.1039/B712757J.
PubMed Web of Science ®Google Scholar
M. Araujo, B. Lasorne, M.J. Bearpark and M.A. Robb, J. Phys. Chem. A 112, 7489 (2008). doi:10.1021/jp803152g.
PubMed Web of Science ®Google Scholar
V.A. Job, V. Sethuraman and K.K. Innes, J. Mole. Spectrosc. 30, 365 (1969). doi:10.1016/0022-2852(69)90274-4.
Web of Science ®Google Scholar
J.M.F. Van Dijk, M.J.H. Kemper, J.H.M. Kerp, H.M. Buck and G.J. Visser, Chem. Phys. Lett. 54, 353 (1978). doi:10.1016/0009-2614(78)80116-X.
Web of Science ®Google Scholar
B.G. Levine and T.J. Martínez, Annu. Rev. Phys. Chem. 58, 613 (2007). doi:10.1146/annurev.physchem.57.032905.104612.
PubMed Web of Science ®Google Scholar
D.R. Yarkony, Chem. Rev. 112, 481 (2011). doi:10.1021/cr2001299.
PubMed Web of Science ®Google Scholar
W. Domcke and D.R. Yarkony, Annu. Rev. Phys. Chem. 63, 325 (2012). doi:10.1146/annurev-physchem-032210-103522.
PubMed Web of Science ®Google Scholar
J. Westermayr and P. Marquetand, Chem. Rev. (2020. doi:10.1021/acs.chemrev.0c00749.
PubMed Web of Science ®Google Scholar
B.F. Yates, Y. Yamaguchi and H.F. Schaefer, J. Chem. Phys. 93, 8798 (1990). doi:10.1063/1.459217.
Web of Science ®Google Scholar
F. Jensen, Theo. Chem. Acc. 99, 295 (1998). doi:10.1007/s002140050339.
Web of Science ®Google Scholar
Y. Yamaguchi, S.S. Wesolowski, T.J.V. Huis and H.F. Schaefer III, J. Chem. Phys. 108, 5281 (1998). doi:10.1063/1.476315.
Web of Science ®Google Scholar
D. Feller, M. Dupuis and B.C. Garrett, J. Chem. Phys. 113, 218 (2000). doi:10.1063/1.481788.
Web of Science ®Google Scholar
M. Dallos, H. Lischka, E. Ventura Do Monte, M. Hirsch and W. Quapp, J. Comput. Chem. 23, 576 (2002). doi:10.1002/jcc.10054.
PubMed Web of Science ®Google Scholar
P. Zhang, S. Maeda, K. Morokuma and B.J. Braams, J. Chem. Phys. 130, 114304 (2009). doi:10.1063/1.3085952.
PubMed Web of Science ®Google Scholar
W.J. Morgan, D.A. Matthews, M. Ringholm, J. Agarwal, J.Z. Gong, K. Ruud, W.D. Allen, J.F. Stanton and H.F. Schaefer, J. Chem. Theo. Comput. 14, 1333 (2018). doi:10.1021/acs.jctc.7b01138.
PubMed Web of Science ®Google Scholar
J.M.F. van Dijk, M.J.H. Kemper, J.H.M. Kerp and H.M. Buck, J. Chem. Phys. 69, 2453 (1978). doi:10.1063/1.436932.
Web of Science ®Google Scholar
M.J.H. Kemper, J.M.F. van Dijk and H.M. Buck, J. Chem. Phys. 70, 2854 (1979). doi:10.1063/1.437819.
Web of Science ®Google Scholar
P. Jensen and P.R. Bunker, J. Mole. Spectrosc. 94, 114 (1982). doi:10.1016/0022-2852(82)90298-3.
Web of Science ®Google Scholar
H. Romanowski, J.M. Bowman and L.B. Harding, J. Chem. Phys. 82, 4155 (1985). doi:10.1063/1.448858.
Web of Science ®Google Scholar
J.M.L. Martin, T.J. Lee and P.R. Taylor, J. Mole. Spectrosc. 160, 105 (1993). doi:10.1006/jmsp.1993.1161.
Web of Science ®Google Scholar
S. Carter, N. Pinnavaia and N.C. Handy, Chem. Phys. Lett. 240, 400 (1995). doi:10.1016/0009-2614(95)00619-F.
Web of Science ®Google Scholar
N.M. Poulin, M.J. Bramley, T. Carrington, H.G. Kjaergaard and B.R. Henry, J. Chem. Phys. 104, 7807 (1996). doi:10.1063/1.471529.
Web of Science ®Google Scholar
D.C. Burleigh, A.B. McCoy and E.L. Sibert, J. Chem. Phys. 104, 480 (1996). doi:10.1063/1.471531.
Web of Science ®Google Scholar
K. Yagi, C. Oyanagi, T. Taketsugu and K. Hirao, J. Chem. Phys. 118, 1653 (2003). doi:10.1063/1.1531105.
Web of Science ®Google Scholar
A. Yachmenev, S.N. Yurchenko, P. Jensen and W. Thiel, J. Chem. Phys. 134, 244307 (2011). doi:10.1063/1.3599927.
PubMed Web of Science ®Google Scholar
A.V. Nikitin, A.E. Protasevich, A.A. Rodina, M. Rey, A. Tajti and V.G. Tyuterev, J. Quant. Spectrosc. Radiat. Transf. 260, 107478 (2021). doi:10.1016/j.jqsrt.2020.107478.
Web of Science ®Google Scholar
S. Rashev, D.C. Moule and V. Rashev, Spectrochim. Acta A 97, 111 (2012). doi:10.1016/j.saa.2012.05.056.
Web of Science ®Google Scholar
W. Koch, M. Bonfanti, P. Eisenbrandt, A. Nandi, B. Fu, J. Bowman, D. Tannor and I. Burghardt, J. Chem. Phys. 151, 064121 (2019). doi:10.1063/1.5113579.
Web of Science ®Google Scholar
R. Schinke, J. Chem. Phys. 84, 1487 (1986). doi:10.1063/1.450494.
Web of Science ®Google Scholar
W.H. Miller, R. Hernandez, C.B. Moore and W.F. Polik, J. Chem. Phys. 93, 5657 (1990). doi:10.1063/1.459636.
Web of Science ®Google Scholar
W.F. Polik, D.R. Guyer, W.H. Miller and C.B. Moore, J. Chem. Phys. 92, 3471 (1990). doi:10.1063/1.457858.
Web of Science ®Google Scholar
Y.-T. Chang, C. Minichino and W.H. Miller, J. Chem. Phys. 96, 4341 (1992). doi:10.1063/1.462826.
Web of Science ®Google Scholar
X. Li, J.M. Millam and H.B. Schlegel, J. Chem. Phys. 113, 10062 (2000). doi:10.1063/1.1323503.
Web of Science ®Google Scholar
X. Zhang, S. Zou, L.B. Harding and J.M. Bowman, J. Phys. Chem. A 108, 8980 (2004). doi:10.1021/jp048339l.
Web of Science ®Google Scholar
D. Townsend, S.A. Lahankar, S.K. Lee, S.D. Chambreau, A.G. Suits, X. Zhang, J. Rheinecker, L.B. Harding and J.M. Bowman, Science 306, 1158 (2004). doi:10.1126/science.1104386.
PubMed Web of Science ®Google Scholar
X. Zhang, J.L. Rheinecker and J.M. Bowman, J. Chem. Phys. 122, 114313 (2005). doi:10.1063/1.1872838.
PubMed Web of Science ®Google Scholar
H.M. Yin, S.H. Kable, X. Zhang and J.M. Bowman, Science 311, 1443 (2006). doi:10.1126/science.1123397.
PubMed Web of Science ®Google Scholar
T. Yonehara and S. Kato, J. Chem. Phys. 125, 084307 (2006). doi:10.1063/1.2338041.
PubMed Web of Science ®Google Scholar
X. Zhang, B.J. Braams and J.M. Bowman, J. Chem. Phys. 124, 021104 (2006). doi:10.1063/1.2162532.
PubMed Web of Science ®Google Scholar
S.A. Lahankar, S.D. Chambreau, X. Zhang, J.M. Bowman and A.G. Suits, J. Chem. Phys. 126, 044314 (2007). doi:10.1063/1.2429660.
PubMed Web of Science ®Google Scholar
S.J. Klippenstein, Y. Georgievskii and L.B. Harding, J. Phys. Chem. A 115, 14370 (2011). doi:10.1021/jp208347j.
PubMed Web of Science ®Google Scholar
B. Fu, B.C. Shepler and J.M. Bowman, J. Am. Chem. Soc. 133, 7957 (2011). doi:10.1021/ja201559r.
PubMed Web of Science ®Google Scholar
L.B. Harding, S.J. Klippenstein and A.W. Jasper, J. Phys. Chem. A 116, 6967 (2012). doi:10.1021/jp303581k.
PubMed Web of Science ®Google Scholar
P.L. Houston, R. Conte and J.M. Bowman, J. Phys. Chem. A 120, 5103 (2016). doi:10.1021/acs.jpca.6b00488.
PubMed Web of Science ®Google Scholar
X. Wang, L. Houston Paul and M. Bowman Joel, Phil. Trans. Royal Soc. A 375, 20160194 (2017). doi:10.1098/rsta.2016.0194.
PubMed Web of Science ®Google Scholar
P.L. Houston, X. Wang, A. Ghosh, J.M. Bowman, M.S. Quinn and S.H. Kable, J. Chem. Phys. 147, 013936 (2017). doi:10.1063/1.4982823.
PubMed Web of Science ®Google Scholar
J.M. Bowman and B.C. Shepler, Annu. Rev. Phys. Chem. 62, 531 (2011). doi:10.1146/annurev-physchem-032210-103518.
PubMed Web of Science ®Google Scholar
A.G. Suits, Annu. Rev. Phys. Chem. 71, 77 (2020). doi:10.1146/annurev-physchem-050317-020929.
PubMed Web of Science ®Google Scholar
T. Nakajima and S. Kato, J. Phys. Chem. 105, 5927 (1996). doi:10.1063/1.472433.
Web of Science ®Google Scholar
T. Nakajima and S. Kato, Chem. Phys. Lett. 250, 361 (1996). doi:10.1016/0009-2614(96)00034-6.
Web of Science ®Google Scholar
M. Araújo, B. Lasorne, A.L. Magalhães, G.A. Worth, M.J. Bearpark and M.A. Robb, J. Chem. Phys. 131, 144301 (2009). doi:10.1063/1.3242082.
PubMed Web of Science ®Google Scholar
M. Araújo, B. Lasorne, A.L. Magalhães, M.J. Bearpark and M.A. Robb, J. Phys. Chem. A 114, 12016 (2010). doi:10.1021/jp109549r.
PubMed Web of Science ®Google Scholar
F.T. Smith, Phys. Rev. 179, 111 (1969). doi:10.1103/PhysRev.179.111.
Web of Science ®Google Scholar
H. Köppel, in Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, edited by W. Domcke, D.R. Yarkony and H. Köppel (World Scientific: Singapore, 2004).
Google Scholar
M. Baer, Beyond Born-Oppenheimer: Electronic Nonadiabatic Coupling Terms and Conical Intersections (Wiley, New Jersey, 2006).
Google Scholar
H. Guo and D.R. Yarkony, Phys. Chem. Chem. Phys. 18, 26335 (2016). doi:10.1039/C6CP05553B.
PubMed Web of Science ®Google Scholar
Y. Guan, C. Xie, H. Guo and D.R. Yarkony, J. Phys. Chem. A 124, 10132 (2020). doi:10.1021/acs.jpca.0c08948.
PubMed Web of Science ®Google Scholar
B. Jiang, J. Li and H. Guo, J. Phys. Chem. Lett. 11, 5120 (2020). doi:10.1021/acs.jpclett.0c00989.
PubMed Web of Science ®Google Scholar
Y. Guan and D.R. Yarkony, J. Phys. Chem. Lett. 11, 1848 (2020). doi:10.1021/acs.jpclett.0c00074.
PubMed Web of Science ®Google Scholar
C.A. Mead and D.G. Truhlar, J. Chem. Phys. 77, 6090 (1982). doi:10.1063/1.443853.
Web of Science ®Google Scholar
M. Baer, Chem. Phys. Lett. 35, 112 (1975). doi:10.1016/0009-2614(75)85599-0.
Web of Science ®Google Scholar
S. Mai, A.J. Atkins, F. Plasser and L. González, J. Chem. Theo. Comput. 15, 3470 (2019). doi:10.1021/acs.jctc.9b00282.
PubMed Web of Science ®Google Scholar
H.-G. Yu and J.T. Muckerman, J. Mol. Spectrosc. 214, 11 (2002). doi:10.1006/jmsp.2002.8569.
Web of Science ®Google Scholar
J.C. Light and T. Carrington Jr., Adv. Chem. Phys. 114, 263 (2000. doi:10.1002/9780470141731.ch4.
Web of Science ®Google Scholar
J. Echave and D.C. Clary, Chem. Phys. Lett. 190, 225 (1992). doi:10.1016/0009-2614(92)85330-D.
Web of Science ®Google Scholar
H. Wei and T. Carrington Jr., J. Chem. Phys. 101, 1343 (1994). doi:10.1063/1.467827.
Web of Science ®Google Scholar
J.K. Cullum and R.A. Willoughby, Lanczos Algorithms for Large Symmetric Eigenvalue Computations, Vol. I (Birkhauser, Boston, 1985).
Google Scholar
H. Guo, Rev. Comput. Chem. 25, 285 (2007). doi:10.1002/9780470189078.ch7.
Web of Science ®Google Scholar
D.E. Reisner, R.W. Field, J.L. Kinsey and H.L. Dai, J. Chem. Phys. 80, 5968 (1984). doi:10.1063/1.446677.
Web of Science ®Google Scholar
K.K. Ellsworth, B.D. Lajiness, J.P. Lajiness and W.F. Polik, J. Mole. Spectrosc. 252, 205 (2008). doi:10.1016/j.jms.2008.09.003.
Web of Science ®Google Scholar
A. Perrin, J.M. Flaud, A. Predoi-Cross, M. Winnewisser, B.P. Winnewisser, G. Mellau and M. Lock, J. Mole. Spectrosc. 187, 61 (1998). doi:10.1006/jmsp.1997.7469.
PubMed Web of Science ®Google Scholar
J. Lohilahti, O.N. Ulenikov, E.S. Bekhtereva, S. Alanko and R. Anttila, J. Mole. Struct. 780–781, 182 (2006). doi:10.1016/j.molstruc.2005.05.055.
Web of Science ®Google Scholar
G.D. Martin, T.P. Chassee, T.O. Friday and W.F. Polik, Dispersed fluorescence spectroscopy of D2CO. <http://www.chem.hope.edu/~polik/poster/d2co96.htm>.
Google Scholar
E.S. Yeung and C.B. Moore, J. Chem. Phys. 58, 3988 (1973). doi:10.1063/1.1679755.
Web of Science ®Google Scholar
J.C.D. Brand, J. Chem. Soc. 858 (1956). doi:10.1039/jr9560000858.
Web of Science ®Google Scholar
R.J. Bouwens, J.A. Hammerschmidt, M.M. Grzeskowiak, T.A. Stegink, P.M. Yorba and W.F. Polik, J. Chem. Phys. 104, 460 (1996). doi:10.1063/1.470844.
Web of Science ®Google Scholar

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Share icon
Back to Top

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.

People also read
Recommended articles
Cited by

To cite this article:

Reference style: APA Chicago Harvard

Citation copied to clipboard

Reference styles above use APA (6th edition), Chicago (16th edition) & Harvard (10th edition)

Download citation

Download a citation file in RIS format that can be imported by citation management software including EndNote, ProCite, RefWorks and Reference Manager.

Choose format: RIS BibTex RefWorks Direct Export

Choose options: Citation Citation & abstract Citation & references

Vibrational energy levels of the S₀ and S₁ states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix

References

Information for

Open access

Opportunities

Help and information

Your download is now in progress and you may close this window

Login or register to access this feature

Vibrational energy levels of the S0 and S1 states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix

References

Reprints and Corporate Permissions

Academic Permissions

Related research

To cite this article:

Download citation

Information for

Open access

Opportunities

Help and information

Keep up to date

Vibrational energy levels of the S₀ and S₁ states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix