Anisotropic intermolecular forces

Hutson, Jeremy M.; Howard, Brian J.

doi:10.1080/00268978200100611

Cited by 196 publications

(29 citation statements)

References 30 publications

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“…The potential parameters floated in the present work were different from those in [1] because the information contained in the experimental results is somewhat different for HF complexes. The molecular beam spectra contain information primarily on the anisotropy of the well depth function e(0) and on the radial minimum function Rm(O ) near the linear Rg.…”

Section: Constraints On the Potentialsmentioning

confidence: 84%

“…The parameterization of the intermolecular potential used in this paper is exactly the same as in the preceeding paper, consisting of a Maitland-Smith radial potential whose parameters are allowed to vary as a function of angle (see equations (6), (11) and (13) in [1]). The potential parameters floated in the present work were different from those in [1] because the information contained in the experimental results is somewhat different for HF complexes.…”

Section: Constraints On the Potentialsmentioning

confidence: 99%

“…In the preceding paper [1] we obtained anisotropic potential energy surfaces for the systems Ne" HCt, At. HCt, Kr.…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic intermolecular forces

1982

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Anisotropic intermolecular potentials for Ar. HF, Kr. HF and Xe. HF are obtained by least squares fitting to molecular beam spectra of van der Waals complexes. The absolute minimum is at the linear rare gas-HF geometry for all the systems considered. The potentials are reliable around the absolute minimum, but the existing data are not sensitive to the behaviour elsewhere. In particular, the absolute well depths and the behaviour around the linear rare gas-FH geometries are not well determined and depend upon the model chosen. Experiments which would provide further information on the potentials for HF systems are suggested.The potentials for the rare gas-HF systems are considerably more anisotropic than for the corresponding rare gas-HC1 systems. The contributions of induction and dispersion forces to the potential anisotropy are discussed and both are found to be significant. It seems likely that the attractive forces can be adequately described in terms of induction and dispersion forces alone, without the need to invoke incipient chemical bonding.

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Section: Constraints On the Potentialsmentioning

confidence: 84%

Section: Constraints On the Potentialsmentioning

confidence: 99%

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Anisotropic intermolecular forces

1982

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“…Previous MD results obtained with standard site-site potentials built up from atom-atom 6-12 Lennard-Jones potentials did not satisfactorily reproduce the absorption in the P-R interbranch region [10]. We shall make use here of three anisotropic HCl-Ar interaction potentials originally obtained as site-site fits to three realistic energy surfaces, HWK I and HWK II by Holmgren et al [13] and M5 by Hutson et al [14]. We are not especially interested in the quality of the fits, so we consider these site-site anisotropic potentials as prototypical effective surfaces.…”

Section: Hcl-ar Anisotropic Interactions and Rotational Hindrancementioning

confidence: 99%

Vibration-rotation spectra of hydrogen halides in rare-gas liquids: Q-branch absorption

Medina

Roco

Hernández

et al. 2004

Pure and Applied Chemistry

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Near-infrared spectra of HCl highly diluted in liquid Ar show intense absorption in the P-R interbranch region, so-called Q-branch absorption. In spite of its relevance for the shape of the bands, its physical origin has been elusive to date. We employ molecular dynamics simulations to study the influence of some physical effects that could contribute to Q-branch absorption. We check that multipole-induced dipole induction mechanisms are not quantitatively relevant in this spectral region. We show that the particular characteristics of accurate HCl-Ar anisotropic potentials and the peculiar hindered rotational motion they provoke on the diatomic probe are essential to understand Q-branch absorption.

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“…Therefore it is intrinsically better for relatively strongly bound complexes. partially resolved near IR [65] above data semiempirical c 6 , He-Ar potential, above data, except low rsln IR, low T mix near IR [76] inert gas-HCl: MW, RF [82,83] HCl rot pres broad [ 85] above data, mixed 2nd virl coeff [87] MW [89] (enough for complete angular range) [66,67] TT ( 6 , 8 ) ,Ar scat(g) [69] trnsp(g) [70] nucl hypf(b) [71][72][73] o 2 ,Ar scat(b) [74,75] rotationally inelastic scat(g) [ 74] mixed virl coeff(g) [78,79] trnsp, rlx(g) [80,81) HWK [84] HCl pres broad(b) [85] (single min near Ar-HCl configuration) {-} [85,86) M3 [88] HCl pres broad(g) (bottom similar to HWK, more anisotropic wall, featureless around Ar-ClH region) Ne-HCl MW [102][103][104][105][106] (no data sensitive to X-FH region) MW,RF [109,110] near IR [112,113] (not used) total DCS [ 116] '( semiempirical) Ar-HCl MS [89] (constrained 2nd min near Ar-ClH, as predicted by semiempirical and ab initio calc. [90][91][92] …”

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confidence: 99%

Tunable far infrared laser spectroscopy of van der Waals bonds: Ar-NH sub 3

Gwo

1989

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Anisotropic intermolecular forces

Cited by 196 publications

References 30 publications

Anisotropic intermolecular forces

Anisotropic intermolecular forces

Vibration-rotation spectra of hydrogen halides in rare-gas liquids: Q-branch absorption

Tunable far infrared laser spectroscopy of van der Waals bonds: Ar-NH sub 3

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