Rovibrational levels of helium hydride ion

Pachucki, Krzysztof; Komasa, Jacek

doi:10.1063/1.4768169

Cited by 23 publications

(36 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In Tung et al (2012) some accurate transitions are reported for HeH + and its isotopologues. Pachucki & Komasa (2012) reported dissociation energies of the lowest rovibrational levels (v 5  and J 14  ) only for 4 HeH + . The corresponding total energy values taken from Coppola et al (2011) and Engel et al (2005) are tabulated in the website Exomol (Tennyson et al 2016).…”

Section: Introductionmentioning

confidence: 99%

Benchmark Rovibrational Linelists and Einstein A-coefficients for the Primordial Molecules and Isotopologues

Amaral

Diniz

Jones

et al. 2019

ApJ

View full text Add to dashboard Cite

Complete benchmark rovibrational energy linelists calculated for the primordial polar molecules of the universe, namely HD + , HD, and the HeH + isotopologues, with accuracy up to 10 −2 cm −1 for low-lying states, are presented. To allow for these calculations to be performed, new high-accuracy potential energy curves, which include the diagonal Born-Oppenheimer adiabatic corrections and the leading relativistic corrections, are determined. Also, a new approach for calculating non-adiabatic corrections involving an effective vibrational nuclear mass obtained based on the atoms-in-molecules theory is employed. The vibrational and rotational masses are taken as being different and dependent on the nuclear distance. Accurate dipole moment curves are calculated and used to generate lists of Einstein A-coefficients. The energy linelists and the sets of Einstein A-coefficients for HD are upgrades of previous calculations including quasibound states, while for HD + and HeH + and its isotopologues the present results represent significant improvement over the previous calculations. The results obtained here suggest that, with the inclusion of the non-adiabatic corrections, the accuracy limit at least for low-lying states might have been reached. Thus, further progress should involve accounting for even smaller effects such as the quantumelectrodynamics corrections. The present results represent the state-of-the-art of theoretical spectroscopy of the primordial polar molecules.

show abstract

Section: Introductionmentioning

confidence: 99%

Benchmark Rovibrational Linelists and Einstein A-coefficients for the Primordial Molecules and Isotopologues

Amaral

Diniz

Jones

et al. 2019

ApJ

View full text Add to dashboard Cite

show abstract

“…In 1979, the first rovibrational spectrum of this molecule was acquired by Tolliver and co-workers, who observed the P(12) and P (13) lines in the fundamental vibrational band as well as the P(9)-P (11) transitions in the v = 2 ← 1 hot band with an accuracy of ∼0.002 cm −1 . 4 In 1982, Bernath and Amano reported the first observation of the low J transitions in the fundamental band, covering the P(4)-R(4) rovibrational transitions.…”

Section: Introductionmentioning

confidence: 99%

“…This makes HeH + an important benchmark molecule for high-level ab initio calculations that take into account not only non-adiabatic corrections to the Born Oppenheimer approximation, but also relativistic and quantum electrodynamic (QED) effects. Recent ab initio calculations by Pachucki and Kosama, 13 which have treated the non-adiabatic corrections using Non-Adiabatic Perturbation Theory as well as the relativistic (α 2 ) and leading QED (α 3 ) corrections to the Born-Oppenheimer approximation, have been able to reproduce many experimentally measured rovibrational transitions with an accuracy on the order of 0.01 cm −1 (∼300 MHz). This sort of accuracy is only currently achievable for a select few molecular systems, namely, H 2 , H + 2 , H + 3 , and HeH + .…”

Section: Introductionmentioning

confidence: 99%

“…This sort of accuracy is only currently achievable for a select few molecular systems, namely, H 2 , H + 2 , H + 3 , and HeH + . [13][14][15][16][17] In order to predict transition frequencies with accuracies on the level of 0.001 cm −1 or better for more complicated systems, it is imperative that the theoretical treatment of the aforementioned benchmark systems be well developed. Since theory must be informed by experiment to push the boundaries of these calculations, experimentalists need to provide highly accurate and precise measurements of molecular transitions for these species.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Communication: High precision sub-Doppler infrared spectroscopy of the HeH+ ion

Perry

Hodges

Markus

et al. 2014

The Journal of Chemical Physics

View full text Add to dashboard Cite

The hydrohelium cation, HeH(+), serves as an important benchmark for ab initio calculations that take into account non-adiabatic, relativistic, and quantum electrodynamic effects. Such calculations are capable of predicting molecular transitions to an accuracy of ~300 MHz or less. However, in order to continue to push the boundaries on these calculations, new measurements of these transitions are required. Here we measure seven rovibrational transitions in the fundamental vibrational band to a precision of ~1 MHz using the technique of Noise Immune Cavity Enhanced Optical Heterodyne Velocity Modulation Spectroscopy. These newly measured transitions are included in a fit to the rotation-vibration term values to derive refined spectroscopic constants in the v = 0 and v = 1 vibrational states, as well as to calculate rotation-vibration energy levels with high precision.

show abstract

“…The last of these were correct to order α 3 , with an approximate treatment of contributions proportional to α 4 made by inclusion of the one‐loop term. Ensuing dissociation energies were accurate to 0.01 cm –1 . Much of the experimental work on molecular hydrogen and its deuterated isotopomers has been carried out in the group of Ubachs, and details pertaining to the spectroscopic techniques employed and the results obtained may be found in Refs and .…”

Section: Application To Atoms and Moleculesmentioning

confidence: 99%

Quantum electrodynamics effects in atoms and molecules

Salam

2014

WIREs Comput Mol Sci

View full text Add to dashboard Cite

Quantum electrodynamics (QED) is the fundamental theory describing the interaction of electrons and photons. Its characteristic feature is that both radiation and matter are treated quantum mechanically. For almost all atomic and molecular systems, which contain bound electrons moving at velocities considerably less than that of light, a non-relativistic formulation of QED is appropriate. Termed molecular QED, its Hamiltonian operator can be constructed by starting from the classical Lagrangian function for the interaction of a charged particle with a radiation field on applying the variational calculus and carrying out the canonical quantization procedure. It is shown how the minimal-coupling Lagrangian can be transformed to the chemically advantageous multipolar Hamiltonian in which matter couples to radiation directly through molecular multipole moments, with the ensuing interaction strictly causal. Applications include evaluation of transition rates for one-and two-photon absorption, spontaneous and stimulated emission, and signal intensities for second-and third-harmonic generation. Fundamental intermolecular interactions examined include resonance energy transfer, the van der Waals dispersion potential, and the change in energy shift of the pair induced by intense external radiation. The non-relativistic contribution to the Lamb shift is also extracted. It is shown how a number of the above mentioned processes may be attributed to fluctuations of the vacuum electromagnetic field, which possesses zero-point energy, a signature QED effect that has widespread implications for the structural and dynamical properties of atoms and molecules.

show abstract

Rovibrational levels of helium hydride ion

Cited by 23 publications

References 67 publications

Benchmark Rovibrational Linelists and Einstein A-coefficients for the Primordial Molecules and Isotopologues

Benchmark Rovibrational Linelists and Einstein A-coefficients for the Primordial Molecules and Isotopologues

Communication: High precision sub-Doppler infrared spectroscopy of the HeH+ ion

Quantum electrodynamics effects in atoms and molecules

Contact Info

Product

Resources

About