A simple method to adjust potential energy surfaces Application to HCO, J. Chem. Phys., 95, 816-817. [Pg.272]

Calculations for Very Flat Potential Energy Surfaces Application to Singlet Si2H2 Isomerization. [Pg.64]

OM Becker, M Karplus. The topology of multidimensional potential energy surfaces Theory and application to peptide stiaicture and kinetics. I Chem Phys 106 1495-1517, 1997. [Pg.391]

A. J. C. Varandas and J. N. Murrell, A many-body expansion of polyatomic potential energy surfaces Application to systems, Faraday Disc. Chem. Soc. 62 92 (1977). [Pg.659]

Lengsfield BH, Yarkony DR (1992) Nonadiabatic interactions between potential energy surfaces theory and applications. In Baer M, Ng CY (eds) State-selected and state-to-state ion-molecule reaction dynamics part 2 theory, Vol. 82 of Advances in Chemical Physics, John Wiley and Sons, New York, p 1-71. [Pg.328]

B. H. Lengsfield and D. R. Yarkony, Nonadiabatic Interactions Between Potential Energy Surfaces Theory and Applications, in State-Selected and State to State Ion-Molecule Reaction Dynamics Part 2 Theory, M. Baer and C.-Y. Ng, eds., John Wiley Sons, Inc., New York, 1992, Vol, 82, pp. 1-71. [Pg.474]

In the following, we will briefly illustrate the application of nonequilibrium free energy calculations for a simple ID model system. Shown in Fig. 5.1 are the potential energy surfaces [Pg.187]

In this chapter, we look at the techniques known as direct, or on-the-fly, molecular dynamics and their application to non-adiabatic processes in photochemistry. In contrast to standard techniques that require a predefined potential energy surface (PES) over which the nuclei move, the PES is provided here by explicit evaluation of the electronic wave function for the states of interest. This makes the method very general and powerful, particularly for the study of polyatomic systems where the calculation of a multidimensional potential function is an impossible task. For a recent review of standard non-adiabatic dynamics methods using analytical PES functions see [1]. [Pg.251]

Wang, S. G., Schwarz, W. H. E., 1996, Simulation of Nondynamical Correlation in Density Functional Calculations by the Optimized Fractional Occupation Approach Application to the Potential Energy Surfaces of 03 and [Pg.304]

The low-temperature chemistry evolved from the macroscopic description of a variety of chemical conversions in the condensed phase to microscopic models, merging with the general trend of present-day rate theory to include quantum effects and to work out a consistent quantal description of chemical reactions. Even though for unbound reactant and product states, i.e., for a gas-phase situation, the use of scattering theory allows one to introduce a formally exact concept of the rate constant as expressed via the flux-flux or related correlation functions, the applicability of this formulation to bound potential energy surfaces still remains an open question. [Pg.132]

In addition to the natural improvements expected in the accuracy of the measurements, and the increased scope in the types of systems examined, new techniques go beyond the issue of thermochemistry to allow for very detailed studies of reaction dynamics. The investigation by Zewail and co-workers of the reactivity of planar COT" on the femtosecond time scale is likely only the beginning. Time-resolved photoelectron spectroscopy, for example, has recently been used to map the potential energy surfaces for the dissociation of simple ions IBr and l2. " Although applications in the field of organic reactive molecules are likely far off, they are now possible. [Pg.239]

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