Stabilization of Different Conformers of Weakly Bound Complexes to Access Varying Excited‐State Intermolecular Dynamics

Boucher, David S.; Loomis, Richard A.

doi:10.1002/9780470259474.ch7

Cited by 23 publications

(21 citation statements)

References 106 publications

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“…The development of experimental techniques, such as supersonic nozzle expansion, [1][2][3][4][5][6][7][8][9] and the advantages of ab initio electronic structure calculations [10][11][12][13][14][15] and quantummechanical methods, [16][17][18][19][20][21] has made possible to study the structure and dynamics of weakly bound systems in more detail. The present work is directed at investigating the aspects of the multidimensional potential energy surfaces (PES) of van der Waals (vdW) complexes, e.g., formed by a few He atoms and the heteronuclear ICl dihalogen molecule, and their effect on spectroscopic features.…”

Section: Introductionmentioning

confidence: 99%

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He2,3ICl clusters

Valdés

Prosmiti

Villarreal

et al. 2011

The Journal of Chemical Physics

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Benchmark, full-dimensional calculations on the ground and excited vibrational states for the tetra-, and penta-atomic weakly bound He(2,3)ICl complexes are reported. The representation of the potential energy surfaces includes three-body HeICl potentials parameterized to coupled-cluster singles, doubles, and perturbative triples ab initio data. These terms are important in accurately describing the interactions of such highly floppy systems. The corresponding 6D/9D computations are performed with the multi-configuration time dependent Hartree method, using natural potential fits, and a mode combination scheme to optimize the computational effort in the improved relaxation calculations. For these complexes several low-lying vibrational states are computed, and their binding energies and radial/angular probability density distributions are obtained. We found various isomers which are assigned to different structural models related with combinations of the triatomic isomers, like linear, T-shaped, and antilinear ones. Comparison of these results with recent experimental data is presented, and the quantitative deviations found with respect to the experiment are discussed.

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Section: Introductionmentioning

confidence: 99%

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He2,3ICl clusters

Valdés

Prosmiti

Villarreal

et al. 2011

The Journal of Chemical Physics

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“…We utilize the ability to stabilize both T-shaped and linear He¯ICl͑X 1 ⌺ + , vЉ =0͒ conformers and the Franck-Condon windows from each to access different intermolecular vibrational levels and orientations within the He + ICl͑B 3 ⌸ 0+ , vЈ͒ and He+ ICl͑A 3 ⌸ 1 , vЈ͒ excited-state potentials. 18 In contrast, the delocalized levels have numerous nodes in the angular coordinate and tend to have the largest probability amplitudes near the linear and antilinear orientations, = 0°and 180°. 17 Transitions of the linear conformer access levels that tend to be delocalized in the angular coordinate.…”

Section: Introductionmentioning

confidence: 99%

Experimental interrogation of the multidimensional He+ICl(E,v†) and He+ICl(β,v†) intermolecular potential energy surfaces

Darr

Loomis

2008

The Journal of Chemical Physics

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Resonant two-photon excitation of the T-shaped and linear He...I(35)Cl(X,v(") = 0) complexes is used to access the intermolecular vibrational levels bound within the He + ICl(beta,v(dagger) = 0-2) and He + ICl(E,v(dagger) = 11,12) intermolecular potentials. The excitation utilizes different metastable intermolecular vibrational levels within the He + ICl(A,v(') = 15) and He + ICl(B,v(') = 2,3) potentials to access levels with varying intermolecular vibrational excitation in the ion-pair states. In addition to providing data revealing properties of the He + ICl(E,v(dagger)) and He + ICl(beta,v(dagger)) potentials, the transition energies of the observed features permit the relative binding energies of the T-shaped and linear ground-state He...ICl(X,v(") = 0) conformers to be accurately measured. The binding energies of the T-shaped and linear He...I(35)Cl(X,v(") = 0) conformers are 16.6(3) and 22.0(2) cm(-1), respectively. These values and the observed transition energies are then used to set the binding energies of the T-shaped He...I(35)Cl complexes in the He + ICl(A,v(') = 15), He + ICl(B,v(') = 3), He + ICl(beta,v(dagger) = 1), and He + ICl(E,v(dagger) = 12) potentials as 13.4(3), 13.3(3), 41(1), and 39.2(4) cm(-1), respectively. Nonadiabatic coupling between specific intermolecular vibrational levels within the He + ICl(beta,v(dagger)) state and the ICl(D('),v(dagger)) molecular state is observed.

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“…Many studies have been carried out on triatomic van der Waals (vdW) systems because of their simplicity, which makes these systems proper candidates to check theoretical approaches by comparing with available experimental data 1–11. From this perspective, HeI 2 that was the first rare gas‐dihalogen vdW molecule studied experimentally12 seems to be a simple triatomic complex from the theoretical point of view.…”

Section: Introductionmentioning

confidence: 99%

Use of nylon 6/polyethylene blends in the preparation of textile yarns

Rezende

Schuchardt

Gonçalves

2006

J of Applied Polymer Sci

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Nylon 6 fibers are extensively used by the textile industry because of their excellent properties for yarn manufacturing. In this work, we show that it is possible to prepare yarns of reduced cost with blends of nylon 6 and polyethylene (PE), a lower priced polymer. Blends of nylon 6 and PE (nylon 6/PE) were tested in different compositions. Field emission scanning electron microscopy analyses and tensile tests showed better compatibilization in blends whose components had similar melt flow indices. Without adding compatibilizing agents, we incorporated up to 5 wt % PE into the nylon 6 matrix and successfully prepared yarns of nylon 6/PE blends on an industrial scale. Characterizing the yarns prepared from the blends by conventional techniques employed by the textile industry, we observed values very close to those presented by pure nylon 6 yarns, which indicated that the addition of small amounts of PE to the nylon 6 matrix could reduce the cost of the final yarns without changing significantly the properties of nylon 6.

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Stabilization of Different Conformers of Weakly Bound Complexes to Access Varying Excited‐State Intermolecular Dynamics

Cited by 23 publications

References 106 publications

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He2,3ICl clusters

Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He2,3ICl clusters

Experimental interrogation of the multidimensional He+ICl(E,v†) and He+ICl(β,v†) intermolecular potential energy surfaces

Use of nylon 6/polyethylene blends in the preparation of textile yarns

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