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

Perry, Adam J.; Hodges, James N.; Markus, Charles R.; Kocheril, G. Stephen; McCall, Benjamin J.

doi:10.1063/1.4895505

Cited by 25 publications

(12 citation statements)

References 29 publications

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“…Comparison of the present results is made in Table 5 with some recent experimental data from Perry et al (2014), obtained with high precision sub-Doppler infrared spectroscopy, as well as to the 4 HeH + calculations in Pachucki & Komasa (2012). It is notable that the present results are systematically larger while, in contrast, Pachucki & Komasa (2012) values are systematically lower than the experimental results.…”

Section: Heh + and Isotopologuessupporting

confidence: 63%

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

Amaral

Diniz

Jones

et al. 2019

ApJ

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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.

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Section: Heh + and Isotopologuessupporting

confidence: 63%

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

Amaral

Diniz

Jones

et al. 2019

ApJ

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“…In keeping with any type of bonding analysis (Borocci et al, 2015), the short bond distances, and high vibrational frequencies of the NgH + point to typical covalent species. The experimental values (Rogers et al, 1987, and references cited therein; Coxon and Hajigeorgiou, 1999;Perry et al, 2014;Gruet and Pirali, 2019) (see Table 1) range between 0.774 and 1.603 Å, and 2,911 and 2,270 cm −1 , respectively, and follow the expected periodic increase/decrease of R/ν when going from HeH + to XeH + .…”

Section: Ngh +mentioning

confidence: 65%

Cationic Noble-Gas Hydrides: From Ion Sources to Outer Space

Grandinetti

2020

Front. Chem.

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Cationic species with noble gas (Ng)-hydrogen bonds play a major role in the gas-phase ion chemistry of the group 18 elements. These species first emerged more than 90 years ago, when the simplest HeH + and HeH + 2 were detected from ionized He/H 2 mixtures. Over the years, the family has considerably expanded and currently includes various bonding motifs that are investigated with intense experimental and theoretical interest. Quite recently, the results of these studies acquired new and fascinating implications. The diatomic ArH + and HeH + were, in fact, detected in various galactic and extragalactic regions, and this stimulates intriguing questions concerning the actual role in the outer space of the Ng-H cations observed in the laboratory. The aim of this review is to briefly summarize the most relevant information currently available on the structure, stability, and routes of formation of these fascinating systems.

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“…Thus, it is unfortunate that there are only a handful of spectroscopic and computational investigations on the smaller members of the H x He + n family [36,, and even they sometimes contain data less well understood. High-resolution spectroscopic [41,[43][44][45][46]48,49,52,53,62,66] and first-principles quantum chemical information [40,42,47,51,57,58,60,61,[63][64][65] is available mostly for the different isotopologues of the HHe + molecular ion, the simplest polar molecule and a favourite system of few-body quantum-mechanical studies.…”

Section: Introductionmentioning

confidence: 99%

Fingerprints of microscopic superfluidity in HHen+ clusters

2019

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The structures and the vibrational dynamics of the complexes HHe + n are investigated experimentally (via mass spectrometry (MS)) and at high levels of electronic-structure theory. The MS measurements reveal interesting trends about the stability of the starting members of the HHe + n family. The computations establish that the basically linear, strongly bound, symmetric triatomic molecular ion He(H +)He, with an equilibrium H-He distance of 0.925 Å and about 2/3 but at least 1/2 of the positive charge on H, is the molecular core of all of the n ≥ 3 complexes. Definitive quantumchemical results are obtained for HHe + and HHe + 2 , including the proton affinity of He (computed to be 14, 876 ± 12 cm −1 via the focal-point analysis (FPA) scheme), the FPA isomerisation energy between the two linear isomers of HHe + 2 (3826 ± 20 cm −1), and the dissociation energy of the HHe + 2 → HHe + + He reaction, with an FPA estimate of 3931 ± 20 cm −1. The structural isomers of the He-solvated complexes are discussed up to n = 18. A useful notation, [k−l−m]-HHe + n , is introduced to characterise qualitatively the three possible belts around the He-H +-He core in HHe + n (n ≥ 3), where l denotes the number of He atoms in the central belt and k ≥ m denote the number of He atoms in the top and bottom belts. Capping He atoms attached to the belts can be indicated by sub-and superscripts. Several possible indicators of microscopic superfluidity are investigated: He evaporation energies, rotational constants, and vibrational fundamentals.

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

Cited by 25 publications

References 29 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

Cationic Noble-Gas Hydrides: From Ion Sources to Outer Space

Fingerprints of microscopic superfluidity in HHen+ clusters

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