The transferability of the carbonyl group in aldehydes and ketones
The atomic and bond properties of the carbonyl group of a series of 42 aldehydes and ketones were calculated in order to analyze the transferability of this group. This was done by using the theory of...
The atomic and bond properties of the carbonyl group of a series of 42 aldehydes and ketones were calculated in order to analyze the transferability of this group. This was done by using the theory of...
Short-time Chebyshev propagator for the Liouville–von Neumann equation
A Chebyshev interpolation scheme is proposed for the short-time Liouville–von Neumann propagator. For each propagation step, a small number of Chebyshev polynomials is used to construct the propa...
A Chebyshev interpolation scheme is proposed for the short-time Liouville–von Neumann propagator. For each propagation step, a small number of Chebyshev polynomials is used to construct the propa...
On the calculation of reaction rate constants in the transition path ensemble
J. Chem. Phys. 110, 6617 (1999); doi:10.1063/1.478569
Issue Date: 8 April 1999
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We present improved formulas for the calculation of transition rate constants in the transition path ensemble. In this method transition paths between stable states are generated by sampling the distribution of paths with a Monte Carlo procedure. With the new expressions the computational cost for the calculation of transition rate constants can be reduced considerably compared to our original formulation. We demonstrate the method by studying the isomerization of a diatomic molecule immersed in a Weeks–Chandler–Andersen fluid. The paper is concluded by an efficiency analysis of the path sampling algorithm.©1999 American Institute of Physics.
| History: | Received 27 October 1998; accepted 29 December 1998 |
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http://link.aip.org/link/?JCPSA6/110/6617/1 |
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Connotea
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del.icio.us
BibSonomy
KEYWORDS and PACS
CHEMICAL REACTION KINETICS,
SAMPLING,
MONTE CARLO METHOD,
ISOMERIZATION,
reaction rate constants,
reaction kinetics theory,
isomerisation,
Monte Carlo methods
- 82.20.Pm
Physical chemistry Chemical kinetics Rate constants, reaction cross sections, and activation energies - 82.20.Db
Physical chemistry Chemical kinetics Statistical theories (including transition state) - 82.30.Qt
Physical chemistry Specific chemical reactions; reaction mechanisms Isomerization and rearrangement - YEAR: 1999
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (13)
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