CALCULATING $H_{2}O$ STATES UP TO DISSOCIATION STATES USING PDVR3D
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Abstract
Even small chemically bound molecules have $10^{5}$ or more bound states. Calculations of this size represent a grand challenge to conventional computers. We have parallelized DVR based program suite DVR3D(1) to give PDVR3D(2). The PDVR3D suite runs on the Cray T3D/T3E at Edinburgh University(U.K.), the IBM SP2 at Daresbury(U.K.) and on the Cray T3E at CINECA (Italy). As a first application of PDVR3D, we are studying the water molecule using two newly available global potentials due to Varandas(3) and Ho and Rabitz(4). We have calculated the ro-vibrational levels of water up to dissociation limits for both potentials. Studies of bound and quasibound ro-vibrational states of $H^{+}_{3}$, using a realistic global potential(5), are also being performed.
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References: [1] J. Tennyson, J.R. Henderson, N.F.Fulton, Computer.Phys.Comm.,86 (1995) 175-196. [2] H.Y. Mussa, J. Tennyson, C.J. Noble and R.J. Allan. Computer.Phys.Comm., 108 (1998) 29-37. [3] A.J.C. Varandas, J.Chem.Phys., 105 (1996) 9. [4] T.-S. Ho, T. Hollebeck, H. Rabitz., L.B. Harding, G. Schatz, J.Chem.Phys., 105 (1996) 10472. [5] R. Prosmiti, O.L. Polyansky and J. Tennyson, Chem. Phys. Lett., 273 (1997) 107-114.
Author Institution: Department of Physics and Astronomy, University College London