Supercomputer Algorithms for Reactivity, Dynamics and by Charles W. Bauschlicher Jr. (auth.), Antonio Laganà (eds.)

By Charles W. Bauschlicher Jr. (auth.), Antonio Laganà (eds.)

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Additional resources for Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules

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There are two final comments to make in this analysis. Firstly, it it most ilfllOrtant that further calculations are performed to gain a greater confidence, with further refinements, on a wider variety of molecules, for which the experimental fundamentals are known. Secondly, the value of such a scheme is its ability to predict, and to this end we must know when the model will fall. e. when the higher order terms in the series are important. There are several aspects to this discussion: (ij We have examined predictions using the series up to MP3 with large basis S8ls(13).

The trajectory which "jumped the surface" in this region will receive a torsional force immediately and its torsional motion will not be disturbed as the system dissociates, because the lower 3E surfaces are now very flat after the intersection region. This will result in the rotational excitation of CH 3 produced in the ground state I(2 P3 /2) channel, with the angular momentum perpendicular to the dissociation axis. On the other hand, a trajectory which stayed on the 2A surface will see after the intersection region a potential function which has a minimum at 8=0· with a rather large bending force constant.

Maguire, P. R. Brooks, R. F. Curl, J. H. Spence and S. J. Ulvick, J. Chem. Phys. 85, 844 (1986). 5. We used the program MELD, by E. R. Davidson, L. E. McMurcie, S. T. Elbert, S. R. Langhoff, D. Rawlings, and D. Feller, IMS Computer Center Library Program No. 030. 6. W. R. Wads and P. J. Hay, J. Chem. Phys. 82, 284 (1985). 7. T. F. George, J. Phys. Chem. 86, 10 (1982) and references therein. 8. J. R. stine and J. T. Muckerman, J. Chem. Phys. 10, 3975 (1976). 9. J. N. Murrell, S. Carter, S. C. Farantos, P.

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