Investigation of the Ne-NH3 van der Waals complex: Rotational spectrum and <i>ab initio</i> calculations

Wijngaarden, Jennifer van; Jäger, Wolfgang

doi:10.1063/1.1403338

Cited by 44 publications

(39 citation statements)

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“…Recently, a series of experiments on Rg · ND 3 complexes were done by Wijngaarden and Jager (13,15,16) who reported the rotational spectra within the ground 0 0 states of the neon, argon, and krypton complexes, which were obtained in microwave FT experiments. This and the present data set are highly complementary.…”

Section: Fig 1 Energy Level and Transition Diagram For Ndmentioning

confidence: 99%

Spectroscopy of Σ00→Π10 Vibrational–Tunneling–Rotational Band in Rg · ND3 (Rg = Ne, Ar, Kr)

Melnik

Miller

Lucia

2002

Journal of Molecular Spectroscopy

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Section: Fig 1 Energy Level and Transition Diagram For Ndmentioning

confidence: 99%

Spectroscopy of Σ00→Π10 Vibrational–Tunneling–Rotational Band in Rg · ND3 (Rg = Ne, Ar, Kr)

Melnik

Miller

Lucia

2002

Journal of Molecular Spectroscopy

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“…Calculations for NH 3 -Ne,-Kr, and -Xe have also been performed with various ab initio methods. 16,18,32,[34][35][36] However, these calculations have been restricted to the region close to the van der Waals minimum, and no complete PESs, including the long-range part of the potential, are available. This will limit the accuracy in calculations of scattering cross sections at low energies.…”

Section: A Ab Initio Calculationsmentioning

confidence: 99%

“…4,5 On the other hand, the NH 3 -Ar complex has been the subject of numerous studies that focused either on its spectra [6][7][8][9] or on the collision dynamics through the measurement and analysis of integral and differential cross sections. [10][11][12][13][14][15] Although the literature is less extensive regarding the other NH 3 -Rg complexes, these systems have also been studied experimentally in spectroscopic [16][17][18][19] or molecular beam experiments. 20,21 Recent advances on the manipulation and control of molecular beams have renewed interest in these systems.…”

Section: Introductionmentioning

confidence: 99%

“…PESs for the interaction of NH 3 with helium 25 and argon 33 that include a dependence on the inversion coordinate of NH 3 have recently been reported. While a few ab initio studies have been performed on the interaction of ammonia with the other rare gases, 16,18,32,34,35 they did not include a description of the long-range potential that is required for low-energy scattering.…”

Section: Introductionmentioning

confidence: 99%

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Scattering of NH3 and ND3 with rare gas atoms at low collision energy

Loreau

Avoird²

2015

The Journal of Chemical Physics

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We present a theoretical study of elastic and rotationally inelastic collisions of NH 3 and ND 3 with rare gas atoms (He, Ne, Ar, Kr, Xe) at low energy. Quantum close-coupling calculations have been performed for energies between 0.001 and 300 cm −1 . We focus on collisions in which NH 3 is initially in the upper state of the inversion doublet with j = 1, k = 1, which is the most relevant in an experimental context as it can be trapped electrostatically and Stark-decelerated. We discuss the presence of resonances in the elastic and inelastic cross sections, as well as the trends in the inelastic cross sections along the rare gas series and the differences between NH 3 and ND 3 as a colliding partner. We also demonstrate the importance of explicitly taking into account the umbrella (inversion) motion of NH 3 in order to obtain accurate scattering cross sections at low collision energy. Finally, we investigate the possibility of sympathetic cooling of ammonia using cold or ultracold rare gas atoms. We show that some systems exhibit a large ratio of elastic to inelastic cross sections in the cold regime, which is promising for sympathetic cooling experiments. The close-coupling calculations are based on previously reported ab initio potential energy surfaces for NH 3 -He and NH 3 -Ar, as well as on new, four-dimensional, potential energy surfaces for the interaction of ammonia with Ne, Kr, and Xe, which were computed using the coupled-cluster method and large basis sets. We compare the properties of the potential energy surfaces corresponding to the interaction of ammonia with the various rare gas atoms. C 2015 AIP Publishing LLC. [http://dx

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“…High-resolution infrared and/or microwave spectra of the related NH3-Ar (see [4] and Refs. there) and NH3-Ne [5] in the gas phase have been reported, but no comparable data exist for helium.…”

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confidence: 99%

Rotational spectrum of the NH₃–He van der Waals complex

Surin

Schnell

2016

EPJ Web Conf.

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Abstract.The interaction between ammonia and helium has attracted considerable interest over many years, partly because of the observation of interstellar ammonia. The rate coefficients of NH3-He scattering are an important ingredient for numerical modeling of astrochemical environments. Another, though quite different application in which the NH3-He interaction can play an important role is the doping of helium clusters with NH3 molecules to perform high-resolution spectroscopy. Such experiments are directed on the detection of non-classical response of molecular rotation in helium clusters addressing fundamental questions related to the microscopic nature of superfluidity. High-resolution spectroscopy on the NH3-He complex is an important tool for increasing our understanding of intermolecular forces between NH3 and He.The experimental spectra of NH3-He would be of great importance to test the accuracy of available potential energy surfaces used in the analysis of the role of resonances in low energy collisions [1,2]. The rate coefficients of NH3-He scattering are an important ingredient for numerical modeling of astrochemical environments. This is one of the reasons why NH3-He interactions have been studied experimentally and theoretically by several groups (see [1,2] and Refs. therein). Recently, a new four-dimensional potential energy surface (PES), based on a high-quality fit of 4180 ab initio points, was calculated [1]. The potential has a well depth of De = 35.08 cm , which is to be compared with the well depth of 33.46 cm −1 for the earlier potential of Hodges and Wheatley [3]. Although this difference is not very large, it was found that small differences in the potential can have profound consequences for the observed resonance structures at low scattering energies. High-resolution spectra of the NH3-He complex could be an additional test of the PES's quality, but these spectra have not been observed yet. High-resolution infrared and/or microwave spectra of the related NH3-Ar (see [4] and Refs. there) and NH3-Ne [5] in the gas phase have been reported, but no comparable data exist for helium.A very different experiment in which the NH3-He interaction plays an important role, is the trapping of NH3 molecules inside He nanodroplets to perform high resolution spectroscopy. Such experiments are directed on the detection of a superfluid response of molecular rotation in helium clusters [6,7]. It was shown that the lighter probe molecules allow one to measure the effective inertia of He clusters while maintaining a maximum

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Investigation of the Ne-NH3 van der Waals complex: Rotational spectrum and ab initio calculations

Abstract: Microwave spectra and structure of an isoxazole-CO Van der Waals complex

Cited by 44 publications

References 31 publications

Spectroscopy of Σ00→Π10 Vibrational–Tunneling–Rotational Band in Rg · ND3 (Rg = Ne, Ar, Kr)

Spectroscopy of Σ00→Π10 Vibrational–Tunneling–Rotational Band in Rg · ND3 (Rg = Ne, Ar, Kr)

Scattering of NH3 and ND3 with rare gas atoms at low collision energy

Rotational spectrum of the NH₃–He van der Waals complex

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Investigation of the Ne-NH3 van der Waals complex: Rotational spectrum and ab initio calculations

Abstract: Microwave spectra and structure of an isoxazole-CO Van der Waals complex

Cited by 44 publications

References 31 publications

Spectroscopy of Σ00→Π10 Vibrational–Tunneling–Rotational Band in Rg · ND3 (Rg = Ne, Ar, Kr)

Spectroscopy of Σ00→Π10 Vibrational–Tunneling–Rotational Band in Rg · ND3 (Rg = Ne, Ar, Kr)

Scattering of NH3 and ND3 with rare gas atoms at low collision energy

Rotational spectrum of the NH3–He van der Waals complex

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Rotational spectrum of the NH₃–He van der Waals complex