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A novel discrete variable representation for quantum mechanical reactive scattering via the S-matrix Kohn method
- D. Colbert, W. Miller
- Physics
- 1 February 1992
A novel discrete variable representation (DVR) is introduced for use as the L2 basis of the S‐matrix version of the Kohn variational method [Zhang, Chu, and Miller, J. Chem. Phys. 88, 6233 (1988)]…
ON FINDING TRANSITION STATES
An algorithm for locating transition states on a potential energy surface is described. The most important feature of the algorithm, which makes explicit use of the second derivative matrix of the…
Semiclassical limit of quantum mechanical transition state theory for nonseparable systems
- W. Miller
- Physics
- 1 March 1975
The semiclassical limit of quantum mechanical transition state theory is derived by invoking the classical path approximation for the Boltzmann density operator and making use of the stationary phase…
Exponential power series expansion for the quantum time evolution operator
The coordinate matrix element of the time evolution operator, exp[−iHt/ℏ], is determined by expanding (its exponent) in a power series in t. Recursion relations are obtained for the expansion…
Cooling of the 6-centimeter and 2-centimeter doublets of interstellar H$sub 2$CO by collision: an accurate quantum-mechanical calculation
- B. Garrison, W. Miller, S. Green
- Physics
- 15 September 1975
Cooling of the 6-cm and 2-cm levels of interstellar H$sub 2$CO by a collisional pump is verified by a series of accurate quantum-mechanical calculations. The j=3 ortho doublet is found to be an…
Quantum mechanical rate constants for bimolecular reactions
- W. Miller, S. Schwartz, J. Tromp
- Physics
- 15 November 1983
Several formally exact expressions for quantum mechanical rate constants (i.e., bimolecular reactive cross sections suitably averaged and summed over initial and final states) are derived and their…
Rigorous formulation of quantum transition state theory and its dynamical corrections
- G. Voth, D. Chandler, W. Miller
- Physics
- 15 December 1989
We describe a procedure for computing the thermal rate constants for infrequent events that occur in complicated quantum mechanical systems. Following the ideas of Gillan, the procedure focuses on…
Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density
- M. Thoss, Haobin Wang, W. Miller
- Physics
- 6 August 2001
The self-consistent hybrid approach [H. Wang, M. Thoss, and W. H. Miller, J. Chem. Phys. 115, 2979 (2001), preceding paper] is applied to the spin-boson problem with Debye spectral density as a model…
Classical S Matrix: Numerical Application to Inelastic Collisions
- W. Miller
- Physics
- 1 November 1970
A previously developed semiclassical theory of molecular collisions based on exact classical mechanics is applied to the linear atom–diatom collision (vibrational excitation). Classical,…
Resonant features in the energy dependence of the rate of ketene isomerization
- J. D. Gezelter, W. Miller
- Physics
- 8 November 1995
Calculations of the microcanonical isomerization rates for vibrationally excited ketene are presented. The calculations utilize the quantum reactive scattering methodology of absorbing boundary…
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