Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+

Koner, Debasish; Vats, Anurag; Vashishta, Manish; Panda, Aditya N.

doi:10.1016/j.comptc.2012.09.004

Cited by 16 publications

(24 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The MEP for the collinear approach goes through the deepest potential energy well, which is the global minimum of [HeNHe] + system. 46 The well is about 12.014 kcal/mol with respect to the reactant asymptote, and it is located at R NeH = 2.102 bohr and R HeH = 1.804 bohr. The well depth decreases to 9.867 kcal/mol when the Ne−H−He angle is 150°.…”

Section: ■ Computational Methodsmentioning

confidence: 99%

“…Matcha et al 45 reported a collinear diatomic-in-molecules potential energy surface for the title system in 1978. In our previous theoretical work, 46 it was shown that mixed protonated dimers with light rare gases are most stable in their collinear arrangement, like the heavier protonated dimers. In this article, a new ab initio PES for the [HeHNe] + system is developed by fitting the many-body expansion form proposed by Aguado Paniagua 47 to ab initio energies.…”

mentioning

confidence: 98%

See 1 more Smart Citation

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Koner

Panda

2013

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

An analytical potential energy surface (PES) for the ground state of the [HeHNe](+) system has been constructed from a set of 19,605 ab initio data points, obtained from coupled cluster singles and doubles with perturbative triples correction calculations and the aug-cc-pVQZ basis set. The PES is based on the many-body expansion form proposed by Aguado and Paniagua (J. Chem. Phys. 1992, 96, 1265), and it has a root-mean-square error of 0.03 kcal/mol. The minimum energy pathways (MEPs) for different Ne-H-He angles are calculated, and it is found that the MEP for 180° (linear) goes through the deepest potential energy well. Preliminary quantum dynamical studies are performed for the He + NeH(+) (v = 0-2, j = 0-3) → HeH(+) + Ne reaction in the 0.0-0.5 eV collision energy range. Quantum calculations are carried out using a time-dependent wave packet method within the centrifugal sudden approximation. Reaction probabilities exhibit strong oscillatory behavior arising because of the metastable [HeHNe](+). Vibrational excitation has been found to enhance the reaction cross sections.

show abstract

Section: ■ Computational Methodsmentioning

confidence: 99%

mentioning

confidence: 98%

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Koner

Panda

2013

J. Phys. Chem. A

Self Cite

View full text Add to dashboard Cite

show abstract

“…4,[6][7][8][15][16][17][18][19][20][21][22][23][24][25][26] Complexes containing two rare gas atoms and a proton are also well studied. 12,[27][28][29][30][31][32][33][34][35][36] Both RgH + 2 a) t.gonzalez.lezana@csic.es b) adi07@iitg.ernet.in and [RgHRg/Rg ] + cases are found to display a global potential energy minimum at the collinear configuration. Initial theoretical studies for systems with only one proton, H + , concentrated on the determination of the stable electronic structure 27,29,30,35 and ro-vibrational energy states.…”

Section: Introductionmentioning

confidence: 99%

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Koner

Barrios

González‐Lezana

et al. 2014

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH(+) (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

show abstract

“…However, a complete and reliable set of rovibrational spectroscopic data have yet to be produced for this simple system while other insights into its nature have been explored theoretically (Baccarelli, Gianturco & Schneider 1997;Panda & Sathyamurthy 2003;Bartl et al 2013). Other data for related noble gas molecules have been produced including those with helium (Fridgen & Parnis 1998;Lundell, Pettersson & Rasanen 1999;Koner, Vats & Panda 2012;Koner et al 2014;Borocci, Giordani & Grandinetti 2015;Grabowski et al 2016;Koner et al 2016), but full spectral charactization is still lacking for most of these structures.…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, combinations of noble gas atoms in such complexes with helium are known to be fairly stable (Koner, Vats & Panda 2012;Grabowski et al 2016) and those with other noble gas atoms have been classified at high-level with good comparison to experiment (Fortenberry 2017). As a result, this work will employ the same methodology as that utilized previously on proton-bound complexes (Fortenberry, Lee & Francisco 2016a,b;Fortenberry 2017) where comparison in other molecules to gas phase experimental results has provided exceptional accuracy on the order of 0.01 micron accuracy for vibrational features and 30 MHz for rotational constants (Huang & Lee 2008, 2009Huang, Taylor & Lee 2011;Zhao, Doney & Linnartz 2014;Fortenberry et al 2011aFortenberry et al ,b, 2012Huang, Fortenberry & Lee 2013a,b;Fortenberry et al 2013Fortenberry et al , 2014Fortenberry, Lee & Müller 2015;Kitchens & Fortenberry 2016;Fortenberry, Roueff & Lee 2016).…”

Section: Introductionmentioning

confidence: 99%

The interstellar formation and spectra of the noble gas, proton-bound HeHHe+, HeHNe+ and HeHAr+ complexes

Stephan¹,

Fortenberry²

2017

Monthly Notices of the Royal Astronomical Society

View full text Add to dashboard Cite

The sheer interstellar abundance of helium makes any bound molecules or complexes containing it of potential interest for astrophysical observation. This work utilizes high-level and trusted quantum chemical techniques to predict the rotational, vibrational, and rovibrational traits of HeHHe + , HeHNe + , and HeHAr + . The first two are shown to be strongly bound, while HeHAr + is shown to be more of a van der Waals complex of argonium with a helium atom. In any case, the formation of HeHHe + through reactions of HeH + with HeH 3 + is exothermic. HeHHe + exhibits the quintessentially bright proton-shuttle motion present in all proton-bound complexes in the 7.4 micron range making it a possible target for telescopic observation at the mid-IR/far-IR crossover point and a possible tracer for the as-of-yet unobserved helium hydride cation. Furthermore, a similar mode in HeHNe + can be observed to the blue of this close to 6.9 microns. The brightest mode of HeHAr + is dimmed due the reduced interaction of the helium atom with the central proton, but this fundamental frequency can be found slightly to the red of the Ar−H stretch in the astrophysically detected argonium cation. INTRODUCTIONHelium and hydrogen make up nearly all of the observable matter in the universe leaving chemists to squabble over the remaining scraps. These scraps are what compose the planets, our bodies, and most other things engineered by human beings. Nearly all other processes depend upon atoms much more interesting than the first two on the periodic table. Even so, helium and hydrogen can engage in chemistry with one another almost certainly combining to make HeH + (Hogness & Lunn 1925). This cation should be produced in detectable amounts if for no other reason than the sheer abundance of the constituents in the interstellar medium (ISM) (Roberge & Dalgarno 1982). However, such an interstellar observation of this diatomic cation has yet to be reported in the literature. It was the analogous ArH + that has been observed toward various astronomical sources (Barlow et al. 2013;Schilke et al. 2014;Roueff, Alekseyev & Bourlot 2014;Neufeld & Wolfire 2016) making the argonium and not helonium (helium hydride) cation the first noble gas molecule detected in nature. The smaller and more abundant helium and even neon hydride cations have not been observed, yet.The chemistry of helium is likely the least voluminous for any of the elements between hydrogen and iron even in controlled laboratory conditions. However, helium will make complexes and form some bonds. Helium cationic clusters have been predicted, HemHn + clusters have been synthesized, dication complexes observed, and even hydrogen-like replacement structures analyzed (Frenking & Cremer 1990;Roth, Dopfer & Maier 2001;Grandinetti 2004;Savic et al. 2015;Zicler et al. 2016). In all cases, the issue is that the helium cation binding in any of these complexes is relatively weak making long-lifetime molecules and high enough abundances for observable interstellar spectra of such chemical co...

show abstract

Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+

Cited by 16 publications

References 34 publications

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

The interstellar formation and spectra of the noble gas, proton-bound HeHHe+, HeHNe+ and HeHAr+ complexes

Contact Info

Product

Resources

About

Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+

Cited by 16 publications

References 34 publications

Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface

Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

The interstellar formation and spectra of the noble gas, proton-bound HeHHe+, HeHNe+ and HeHAr+ complexes

Contact Info

Product

Resources

About

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface

Quantum Dynamical Study of the He + NeH⁺ Reaction on a New Analytical Potential Energy Surface