Analytical Potentials for HF Dimer and Larger HF Clusters from ab Initio Calculations

Hodges, Matthew P.; Stone, Anthony J.; Cabaleiro‐Lago, Enrique M.

doi:10.1021/jp972148j

Cited by 52 publications

(42 citation statements)

References 101 publications

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“…Thus, in accordance with experimental and theoretical data [38][39][40], the HF exists in the atmosphere, not in the form of monomers [38], but in the form of a mixture consisting predomi nantly of dimers and chain and cyclic oligomers of dif ferent compositions with n = 4.6-12 [39,40], with the ATMOSPHERIC AND OCEANIC OPTICS Vol. 25 No.…”

Section: Physical Chemical Propertiessupporting

confidence: 73%

Near IR TDLS study of HF first overtone line shape. I. Experimental results

2012

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The HF first overtone vibration rotational absorption spectral line profile (the transition 0-2 R(0)) broadened by Ar (mixture HF : Ar = 1 : 150, T = 295 K, P = 10-300 mm Hg) is studied by the method of near IR diode laser spectroscopy. A tunable distributed feedback fiber diode laser was used as a radiation source in a two channel spectrometer (λ ∼ 1.284 μm, spectral tuning range Δν = 1.5-2.0 cm -1 , the output radiation power is 15 mW, the spectral half width of lasing lines is ∼ 5 MHz). The broadening and shifting coefficients of the considered HF line are determined, using traditional Voigt, Rautian, and Galatry spectral profiles.

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Section: Physical Chemical Propertiessupporting

confidence: 73%

Near IR TDLS study of HF first overtone line shape. I. Experimental results

2012

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“…25 Numerous works on HF clusters have been carried out including experimental investigations 10,26 -30 and theoretical calculations. 24,[31][32][33][34][35][36][37][38][39] Extensive compilation of thermodynamical data including enthalpies and entropies of HF clusters 37 have been published.…”

Section: Introductionmentioning

confidence: 99%

Binding energy, structure, and vibrational spectra of (HCl)2–6 and (HF)2–10 clusters by density functional theory

Guedes¹,

Couto²,

Cabral³

2003

The Journal of Chemical Physics

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We are reporting density functional theory results for the binding energies, structures, and vibrational spectra of (H-Cl) 2-6 and (H-F) 2-10 clusters. The performance of different functionals has been investigated. The properties of HF clusters predicted by hybrid functionals are in good agreement with experimental information. The HCl dimer binding energy ⌬E e is underestimated by hybrid functionals. The Perdew and Wang exchange and correlation functional ͑PW91͒ result for ⌬E e is Ϫ9.6 kJ mol Ϫ1 , in very good agreement with experiment (Ϫ9.5 kJ mol Ϫ1). However, PW91 overestimates binding energies of larger clusters. Hydrogen bonding cooperativity depends on the cluster size n but reaches a limit for moderately sized clusters (nϭ8 for HF). The average shift to low frequencies ͑⌬͒ of the X-H (XϭCl,F) stretching vibration relative to the monomer is in good agreement with experimental data for HF clusters in solid neon. However, some discrepancies with experimental results for HCl clusters were observed. The behavior of ⌬ as a function of the cluster size provides an interesting illustration of hydrogen-bond cooperative effects on the vibrational spectrum. The representation of the electronic density difference shows the rearrangement of the electronic density induced by hydrogen bonding in the clusters and supports the view that hydrogen-bond cooperativity is related to electronic sharing and delocalization.

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“…IM-MT results: ͑¯,ϩ͒ ␣ ʈ and ͑...,छ͒ ␣ Ќ , IM-SQRT results: ͑---͒ ␣ ʈ and ͑-͒ ␣ Ќ . Vertical line indicates equilibrium distance taken from Ref 80…”

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confidence: 99%

Polarizability of molecular clusters as calculated by a dipole interaction model

Jensen

Åstrand

Osted

et al. 2002

The Journal of Chemical Physics

192

231

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We have developed and investigated a dipole interaction model for calculating the polarizability of molecular clusters. The model has been parametrized from the frequency-dependent molecular polarizability as obtained from quantum chemical calculations for a series of 184 aliphatic, aromatic, and heterocyclic compounds. A damping of the interatomic interaction at short distances is introduced in such a way as to retain a traceless interaction tensor and a good description of the damping over a wide range of interatomic distances. By adopting atomic polarizabilities in addition to atom-type parameters describing the damping and the frequency dependence, respectively, the model is found to reproduce the molecular frequency-dependent polarizability tensor calculated with ab initio methods. A study of the polarizability of four dimers has been carried out: the hydrogen fluoride, methane, benzene, and urea dimers. We find in general good agreement between the model and the quantum chemical results over a wide range of intermolecular distances. To demonstrate the power of the model, the polarizability has been calculated for a linear chain of urea molecules with up to 300 molecules and one-and two-dimensional clusters of C 60 with up to 25 molecules. Substantial intermolecular contributions are found for the polarizability anisotropy, whereas the effects are small for the mean polarizability. For the mean polarizability of C 60 , we find good agreement between the model and experiments both in the case of an isolated molecule and in a comparison of a planar cluster of 25 C 60 molecules with experimental results on thin films.

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Analytical Potentials for HF Dimer and Larger HF Clusters from ab Initio Calculations

Cited by 52 publications

References 101 publications

Near IR TDLS study of HF first overtone line shape. I. Experimental results

Near IR TDLS study of HF first overtone line shape. I. Experimental results

Binding energy, structure, and vibrational spectra of (HCl)2–6 and (HF)2–10 clusters by density functional theory

Polarizability of molecular clusters as calculated by a dipole interaction model

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