Comparison of J-shifting models for rovibrational spectra as applied to the HO2 molecule

Petty, Corey; Poirier, Bill

doi:10.1016/j.cplett.2014.05.003

Cited by 10 publications

(13 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such a strategy was considered in Ref. [49] for a much floppier system, and found to be remarkably effective. However, based on point 5. above, we know that even this approach alone will not suffice.…”

Section: Discussionmentioning

confidence: 99%

“…The practice of using symmetric rotor energies even for asymmetric tops can be justified based on the form of the above CS H JMK blocks, as examined in depth in a recent paper [49]. In that article, the focus was on predicting accurate JS rotational constants a priori, i.e.…”

Section: J-shiftingmentioning

confidence: 99%

“…The reason is that in the large J limit, the lower of the two K = 1 doublet energies approaches the corresponding K = 0 singlet-as is evident, e.g., in Table 8. By combining such a strategy with the use of state-dependent rotational constants-together with other, more sophisticated ideas [49]-it may well become possible to predict every rovibrational level to subwavenumber precision. This approach will be considered in future papers.…”

Section: Rotational Constants and J-shiftingmentioning

confidence: 99%

See 2 more Smart Citations

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J= 11–20

Poirier

2015

Chemical Physics

Self Cite

View full text Add to dashboard Cite

In a two-part series, the rovibrational bound states of SO 2 are investigated in comprehensive detail, for all four stable sulfur isotopes 32−34,36 S. All low-lying rovibrational energy levels-both permutation-symmetry-allowed and not allowed-are computed, for all values of total angular momentum in the range J=0-20. The calculations have been carried out using the ScalIT suite of parallel codes. The present study (Paper II) examines the J=11-20 rovibrational levels, providing symmetry and rovibrational labels for every computed state, relying on a new lambda-doublet splitting technique to make completely unambiguous assignments. Isotope shifts are analyzed, as is the validity of "J-shifting" as a predictor of rotational fine structure. Among other ramifications, this work will facilitate understanding of massindependent fractionation of sulfur isotopes (S-MIF) observed in the Archean rock record-particularly as this may have arisen from self shielding. S-MIF, in turn is highly relevant in the broader context of understanding the "oxygen revolution."

show abstract

Section: Discussionmentioning

confidence: 99%

Section: J-shiftingmentioning

confidence: 99%

Section: Rotational Constants and J-shiftingmentioning

confidence: 99%

See 1 more Smart Citation

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J= 11–20

Poirier

2015

Chemical Physics

Self Cite

View full text Add to dashboard Cite

show abstract

“…Many rovibrational quantum studies either restrict the Coriolis terms, or ignore them entirely. [19][20][21] We keep all Coriolis terms, however, in order to ensure the accuracy of our computed results.…”

Section: B Basis Representationmentioning

confidence: 99%

“…Note that the computational cost of such calculations scales at least as (J + 1) 2 per J value. 21,35 Therefore, this represents by far the most comprehensive exact quantum dynamical study of Ar 3 to date, and arguably the most difficult rare gas trimer calculation yet performed.…”

Section: Introductionmentioning

confidence: 98%

Accurate calculations of bound rovibrational states for argon trimer

Brandon

Poirier

2014

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

This work presents a comprehensive quantum dynamics calculation of the bound rovibrational eigenstates of argon trimer (Ar3), using the ScalIT suite of parallel codes. The Ar3 rovibrational energy levels are computed to a very high level of accuracy (10(-3) cm(-1) or better), and up to the highest rotational and vibrational excitations for which bound states exist. For many of these rovibrational states, wavefunctions are also computed. Rare gas clusters such as Ar3 are interesting because the interatomic interactions manifest through long-range van der Waals forces, rather than through covalent chemical bonding. As a consequence, they exhibit strong Coriolis coupling between the rotational and vibrational degrees of freedom, as well as highly delocalized states, all of which renders accurate quantum dynamical calculation difficult. Moreover, with its (comparatively) deep potential well and heavy masses, Ar3 is an especially challenging rare gas trimer case. There are a great many rovibrational eigenstates to compute, and a very high density of states. Consequently, very few previous rovibrational state calculations for Ar3 may be found in the current literature-and only for the lowest-lying rotational excitations.

show abstract

The J-dependent rotational Hamiltonian method for analyzing rovibrational spectra: Application to HO2, H2O, and O3

Poirier

2019

Chemical Physics Letters

View full text Add to dashboard Cite

Comparison of J-shifting models for rovibrational spectra as applied to the HO2 molecule

Cited by 10 publications

References 31 publications

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J= 11–20

Rovibrational bound states of SO2 isotopologues. II: Total angular momentum J= 11–20

Accurate calculations of bound rovibrational states for argon trimer

The J-dependent rotational Hamiltonian method for analyzing rovibrational spectra: Application to HO2, H2O, and O3

Contact Info

Product

Resources

About