"Clary, DC" / Language: undetermined - Searchworks@Jio Institute Digital Library Search Results

Author: Burd, TAH and Clary, DC
Subjects: Physics, 010304 chemical physics, Anharmonicity, Semiclassical physics, 01 natural sciences, WKB approximation, Computer Science Applications, Simple (abstract algebra), Quantum mechanics, 0103 physical sciences, Potential energy surface, Physics::Atomic and Molecular Clusters, Physics::Chemical Physics, Physical and Theoretical Chemistry, Perturbation theory, Isomerization, Quantum tunnelling
Abstract: We present an efficient, analytical, and simple route to approximating tunneling splittings in multidimensional chemical systems, directly from ab initio computations. The method is based on the Wentzel–Kramers–Brillouin (WKB) approximation combined with the vibrational perturbation theory. Anharmonicity and corner-cutting effects are implicitly accounted for without requiring a full potential energy surface. We test this method on the following three systems: a model one-dimensional double-well potential, the isomerization of malonaldehyde, and the isomerization of tropolone. The method is shown to be efficient and reliable.
Published: 2020
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Author: Burd, TAH, Shan, X, and Clary, DC
Subjects: Materials science, Hydrogen, 010405 organic chemistry, General Physics and Astronomy, chemistry.chemical_element, Semiclassical physics, 010402 general chemistry, 01 natural sciences, Chemical reaction, Potential energy, 0104 chemical sciences, Transition state theory, chemistry, Chemical physics, Theoretical methods, Experimental work, Physical and Theoretical Chemistry, Quantum tunnelling
Abstract: Tunnelling controlled chemical reactions are those which preferably proceed through pathways with high but narrow potential energy barriers, via quantum tunnelling, resulting in a product that would be disfavoured classically. These reactions are very sensitive to barrier width, height and temperature and so dynamical theoretical methods are required to describe these processes. Recent experimental work on charge-tagged phenyl pyruvic acid derivatives has found, in contrast to similar systems, no evidence of tunnelling control. Using semiclassical transition state theory, we rationalise these results and find tunnelling is significant in this system.
Published: 2020
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Author: Hancock, G, Troe, J, Stolte, S, He, Y, Pochert, J, Quack, M, Ranz, R, Seyfang, G, Demianeko, AV, Walsh, R, Simons, JP, Rizzo, T, MullerDethlefs, K, Miller, RE, Lester, MI, Oref, I, Perry, DS, Buchachenko, AA, Halberstadt, N, Reisler, H, Abel, B, Smith, IWM, Alexander, A, Clary, DC, Mills, IM, Stace, AJ, Moore, CB, Whitaker, BJ, and Child, MS
Published: 1995

Author: Cox, Ra, Crutzen, Pj, Scheer, V., George, C., Kerr, Ja, Atkinson, R., Zellner, R., Eberhard, J., Ravishankara, Ar, Horie, O., Doughty, A., Hartmut Herrmann, Elias, H., Hynes, Aj, Plane, Jmc, Rattigan, Ou, Heal, M., Nicholson, Jpg, Ashfold, Mnr, Wilson, Shs, Hancock, G., Wallington, Tj, Gershenzon, Ym, Okumura, M., Davidovits, P., Rieley, H., Clary, Dc, Borrell, P., Peter, T., Vaida, V., and Platt, U.
Published: 1995

Author: Davidson, ER, Morokuma, K, Nguyen, MT, Allen, WD, Clary, DC, Handy, NC, Schatz, GC, Light, JC, Bowman, JM, Zhang, JZH, Manthe, U, Connor, JNL, Jakubetz, W, Manolopoulos, DE, Kuppermann, A, Taylor, PR, Anderson, JB, Aoiz, FJ, Castillo, JF, Lagana, A, de Aspuru, O, Tully, JC, Lemoine, D, Dobbyn, A, Mahapatra, S, Miller, WH, Poirier, B, Stoecklin, T, Hutson, J, Truhlar, DG, Nyman, GBL, Huarte-Larranaga, F, Gimenez, X, Althorpe, SC, Balint-Kurti, GG, Kouri, DJ, Kroes, GJ, Riganelli, A, Goldfield, E, Knowles, PJ, Trindle, C, and Schaefer, HF
Subjects: Physical and Theoretical Chemistry
Published: 1991
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Author: Ball, S., Ashfold, Mnr, Hancock, G., Zellner, R., Ravishankara, Ar, Hernandez, R., Smith, Iwm, Wodtke, Am, Pyle, Ja, Crutzen, Pj, Tuck, Af, Gershenzon, Ym, Clary, Dc, Plane, Jmc, Whitehead, Jc, Hillier, Ih, Molina, Mj, Herrmann, H., Brown, Wb, Masters, Aj, Dossantos, Dhv, Okumura, M., Vaida, V., Roscoe, Hk, Thomas Peter, and Carslaw, K.

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