Ar-C2H2 van der Waals Dimer: A Pathologically Flat Potential Energy Surface

Bone, Richard G. A.

doi:10.1021/j100063a015

Cited by 23 publications

(28 citation statements)

References 7 publications

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“…C 2 H 2 -Ar presents a so-called pathologically flat potential energy surface, which has been extensively investigated by ab initio calculations [40,[52][53][54][55][56][57][58][59][60][61][62][63][64][65][66], demonstrating the skew T-shaped equilibrium geometry, with e ¼ 60…”

Section: Argonmentioning

confidence: 99%

Experimental 2CH excitation in acetylene-containing van der Waals complexes

et al. 2012

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Section: Argonmentioning

confidence: 99%

Experimental 2CH excitation in acetylene-containing van der Waals complexes

et al. 2012

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“…The opportunity of such an amount of experimental information has stimulated the production of a large number of PESs obtained either phenomenologically by fitting a selected set of experimental observables 9,12,17,18 or from direct ab initio calculations at various level of sophistication. [19][20][21][22][23] The anisotropy of the PES is stronger for the Ar case with respect to those shown by the lighter rare gas complexes, even if somewhat elusive. 19 Anyway, the rotational spectrum of Ar-C 2 H 2 is drastically different from that of Ne-C 2 H 2 ; 4 and despite the large amplitude internal motions of the system, it has been described with a semirigid rotor Hamiltonian.…”

Section: Introductionmentioning

confidence: 99%

“…[19][20][21][22][23] The anisotropy of the PES is stronger for the Ar case with respect to those shown by the lighter rare gas complexes, even if somewhat elusive. 19 Anyway, the rotational spectrum of Ar-C 2 H 2 is drastically different from that of Ne-C 2 H 2 ; 4 and despite the large amplitude internal motions of the system, it has been described with a semirigid rotor Hamiltonian. 6,10 Much less attention has been devoted to the heavier Kr and Xe complexes, for which only line shape and pressure broadening measurements have been published in the literature.…”

Section: Introductionmentioning

confidence: 99%

Intermolecular interaction potentials for the Ar–C2H2, Kr–C2H2, and Xe–C2H2 weakly bound complexes: Information from molecular beam scattering, pressure broadening coefficients, and rovibrational spectroscopy

Cappelletti

Bartolomei

Carmona‐Novillo

et al. 2007

The Journal of Chemical Physics

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Integral cross sections and pressure broadening coefficients have been measured for the acetylene-krypton complex, by molecular beam scattering and by high resolution IR spectroscopy, respectively. A new potential energy surface ͑PES͒ is proposed to describe structure and dynamical properties of this prototypical weakly bound complex. The PES has been parametrized exploiting a novel atom-bond pairwise additive scheme and has been fitted to the experimental data. A similar PES has been obtained for the acetylene-xenon system by a proper scaling of the interaction parameters of the krypton case, based on empirical considerations. These PESs together with that recently proposed by the same authors ͓J. Phys. Chem. 109, 8471 ͑2005͔͒ for the acetylene-argon case have been employed for close coupling calculations of the pressure broadening cross sections and for a characterization of the rovibrational structure of the complexes.

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“…Indeed, many ab initio or semi-empiricals PESÕs are available in the literature ( [17] and references therein) from the very anisotropic PES of Bemish et al [32] to the very flat isotropic one of Bone [33]. In a further collaboration with other groups, we shall compare various PESÕs on both pressure broadening coefficients and differential and integral cross-sections.…”

Section: Resultsmentioning

confidence: 98%