On the interaction hyperpolarisability of He2, He3 and Ne2. An AB initio study

doi:10.1016/0009-2614(87)85172-2

Chemical Physics Letters

Volume 135, Issues 4–5, 10 April 1987, Pages 361-366

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Abstract

The interaction hyperpolarisability of He₂ Ne₂ and He₃ as well as the three-body contribution to the latter are discussed. The calculations have been performed using a computational procedure which relies on an ab initio wave function, McWeeny's coupled Hartree-Fock perturbation theory and an efficient algorithm for the determination of the hyperpolarisability, starting from a non-orthogonal basis set. The values have been corrected for the basis set superposition error by employing the function counterpoise method.

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Ab initio and DFT methods were used to obtain the variation of the interaction-induced dipole moment, transversal and longitudinal polarizability and the corresponding invariants mean and anisotropy in the Kr–He heterodiatom, and analysis of the performance of the theoretical methods revealed a clear differentiation between ab initio and DFT methods [7]. The interaction hyperpolarisability of He2, Ne2, and He3 was discussed using an ab initio wave function, McWeeny’s coupled Hartree–Fock perturbation theory and an efficient algorithm [8]. Furthermore, collision-induced hyper-Rayleigh spectra of Ne–Ar [9], He–Ne [10], and He–Ar [11] were computed, and the spectral features were discussed.
The geometrical structures and energies of mixed 38- and 55-atom Ar–Kr–Xe clusters are investigated. The interaction is described by ternary Lennard-Jones (TLJ) potential. The stable structures are optimized by adaptive immune optimization algorithm. Results show that in Ar₁₂Kr_mXe_n (m + n = 26) clusters, there exist amorphous and polytetrahedral configurations, and in Ar₁₃Kr_mXe_n (m + n = 42) clusters, structures are categorized into four classes, i.e., 8 Mackay icosahedra, 19 amorphous structures, 4 sixfold pancake structures, and 10 ring-like structures. Furthermore, strain energies in Ar–Kr–Xe clusters are studied to propose the possible ways of reducing strain. To investigate the potential energy surface of Ar–Kr–Xe clusters in TLJ model potential, the bond numbers of the Ar₁₂Kr₁₃Xe₁₃ cluster and A₁₂B₁₃C₁₃ TLJ model potential are compared, and the case of the former one is studied in the bond number phase diagram of the latter one.
On the cooperativity of the interaction-induced (hyper)polarizabilities of the selected hydrogen-bonded trimers
2007, Chemical Physics Letters
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The extensive theoretical discussions of the interaction-induced (hyper)polarizabilities can be found in the Letters, by Hunt [4], Buckingham et al. [5], Fowler et al. [6], Moszynski et al. [7] and Bancewicz [8]. Ab initio calculations of these properties have been performed for a number of small van der Waals complexes by Maroulis [9], Papadopoulos and Waite [10], Wang et al. [11], Hättig et al. [12] and Skwara et al. [13] among others. Nowadays, it is well established that intermolecular interactions can affect strongly the molecular electric properties [2,3].
The intermolecular interaction effects on the static electronic electric properties of three hydrogen-bonded systems (trimers of urea, fluoroacetylene and diformamide) have been investigated. The two- and three-body components of interaction-induced dipole moment, polarizability and first-order hyperpolarizability have been calculated and analyzed at the SCF and MP2 levels of theory. The cooperativity of the three-body effects of the interaction-induced properties as well as the electron correlation effects have been investigated. In addition to the study of interaction-induced properties, the performance of recently developed polarized Z3Pol basis set has been tested against the following systematically extended Dunning’s correlation consistent basis sets: aug-cc-pVDZ, aug-cc-pVTZ and d-aug-cc-pVDZ.
Density functional study of structures and interaction hyperpolarizabilities of NH<inf>3</inf>-HCl-(H<inf>2</inf>O)<inf>n</inf> (n = 0-4) clusters
2003, Chemical Physics Letters
Citation Excerpt :
The studies of the interaction hyperpolarizability of some small van der Waals clusters have already been carried out. The clusters involve in He2, He3 and Ne2[18]; Ar2 and He2[19–21]; H2–H2, Ne–HF, Ne–FH, He2, Ar2 and Kr2[22]; (H2O)2[23]. For the complex clusters NH3–HCl–(H2O)n (n=0–4), the calculation on interaction hyperpolarizabilities is a challenge to quantum chemistry, which includes the effects of the intermolecular proton transfer on the dipole moment μ0, polarizability α0 and first hyperpolarizability β0 of the NH3–HCl subunits.
The optimized structures of NH₃–HCl–(H₂O)_n (n=0–4) clusters have been obtained by B3LYP/d-aug-cc-pVDZ method. In the structure of n=1, proton transfer occurs. It is different from the results of some references. The first hyperpolarizabilities (β₀) and some other properties of the clusters were calculated and the basis set effects were also studied. On the properties of the clusters, the β₀ value reduces with the increasing number of water molecules. For the subunits NH₃–HCl, the β₀ value increases with the extent of proton transfer that result from an important solvent effects of water molecules.
Ab initio study of the interaction hyperpolarizabilities of the van der Waals complex Ar-HF
2003, Journal of Molecular Structure: THEOCHEM
The effects of the intermolecular interaction on dipole moment (μ_z), the mean $(α ̄)$ and the anisotropy (Δα) of the polarizability, the first $(β ̄)$ and second $(γ ̄)$ hyperpolarizabilities of Ar–HF have been calculated in finite-field approach. The augmented correlation consistent basis sets x-aug-cc-pVXZ (x=s, d, t, q; X=D, T, Q) and six levels of theory [SCF, MP2, MP3, MP4, CCSD, CCSD(T)] are employed in this investigation. The electric properties calculated at the CCSD(T)/t-aug-cc-pVTZ level for Ar–HF are $μ_{z} =0.8300 a . u .,$ $α ̄ =17.063 a . u .,$ $Δ α=3.631 a . u .,$ $β ̄ =2.13 a . u .,$ and $γ ̄ =1757.5 a . u .,$ and the interaction electric properties calculated at the same level are $μ_{zint} =0.1165 a . u .,$ $α ̄_{int} =0.160 a . u .,$ $Δ α_{int} =2.367 a . u .,$ $β ̄_{int} =9.73 a . u .,$ and $γ ̄_{int} =−14.9 a . u .$
Interaction induced (hyper)polarizability in Ne ⋯ Ar
2002, Chemical Physics Letters
Citation Excerpt :
Conventional ab initio calculations of interaction dipole moments and polarizabilities are numerous and have been analysed and reviewed [1,2]. Interaction hyperpolarizability calculations are notably few [18–20]. In this Letter we turn our attention to the interaction properties of NeAr.
We report interaction dipole moment and (hyper)polarizability calculations for the NeAr diatom. Our values are extracted from finite-field Møller–Plesset, coupled cluster and density functional theory calculations. At an internuclear separation of 6.5a₀, very near the equilibrium of this system, CCSD(T) calculations with a [7s5p4d1f/8s6p5d3f] basis set yield the following interaction properties: dipole moment, μ_int=0.0022ea₀, mean and anisotropy of the dipole polarizability, $α_{int} =−0.02$ and Δα_int=0.59e²a₀²E_h⁻¹, mean and anisotropy of the first dipole hyperpolarizability, $β_{int} =2.0$ and Δβ_int=0.1e³a₀³E_h⁻². The B3LYP method provides a reasonable description of the interaction properties of NeAr.
Hyperpolarizabilities measured for interacting molecular pairs
1993, Chemical Physics Letters
Hyperpolarizability ratios for molecules have been measured with 0.1% accuracy, at λ = 514. 5 nm, in the gas phase as a function of density. These measurements yield γ(H₂)/γ(he) = 19.55 ± 0.03, γ(Ar)/γ(H₂) = 1.668 ± 0.002 and γ(N₂)/γ(H₂) = 1.283 ± 0.001 in the zero density limit. Pair interaction contributions, determined from the density dependence of γ, are larger than predicted assuming classical multipolar interactions, and the opposite sign. Extrapolated to liquid density, the pair interaction contributions to γ are about as large as the isolated molecule contributions to γ for Ar and N₂.

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On the interaction hyperpolarisability of He2, He3 and Ne2. An AB initio study

Abstract

Chem. Phys. Letters

Chem. Phys. Letters

At. Data

Chem. Phys. Letters

Chem. Phys.

Chem. Phys. Letters

Chem. Phys. Letters

Quart. Rev. Chem. Soc.

J. Chem. Phys.

J. Chem. Phys.

Phys. Rev. Letters

J. Chem. Phys.

Phys. Rev.

J. Chem. Phys.

Mol. Phys.

Mol. Phys.

Chem. Rev.

Theoret. Chim. Acta

On the interaction hyperpolarisability of He₂, He₃ and Ne₂. An AB initio study