Journal ArticleDOI
Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction
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In this article, the thermal rate constant and the cumulative reaction probability of the H 2 +Cl→H+HCl reaction on a new three-dimensional ab initio potential energy surface are presented.About:
This article is published in Chemical Physics Letters.The article was published on 1999-11-12. It has received 74 citations till now. The article focuses on the topics: Potential energy surface & Reaction rate constant.read more
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Infrared spectroscopy of helium nanodroplets: novel methods for physics and chemistry
Myong Yong Choi,Gary E. Douberly,Travis M. Falconer,William K. Lewis,C. M. Lindsay,Jeremy M. Merritt,Paul L. Stiles,Roger E. Miller +7 more
TL;DR: In this article, it was shown that the helium nanodroplet spectra often resemble the corresponding gas-phase results for rotational spectroscopy, with the effects of the solvent being to...
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Crossed-beam studies of neutral reactions: state-specific differential cross sections.
TL;DR: Crossed-molecular-beam and laser techniques have enabled experimentalists to measure the state-resolved differential cross sections of elementary chemical reactions and how these measurements help in answering fundamental questions about reaction dynamics is reviewed.
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Theoretical study of stereodynamics for the reactions Cl+H2/HD/D2
TL;DR: In this article, the polarization-dependent differential cross sections for the Cl+H2 reaction were calculated on the BW2 potential energy surface, and the results indicated that the quasiclassical approximation in general does as good as exact quantum mechanics.
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Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate.
TL;DR: A harmonic quantum transition state theory (HQTST) implementation of instanton theory is used to obtain rate constants in a temperature interval from 20 K up to the crossover temperature at 296 K and it is found that the Espinosa-Garcia surface results in larger rate constants.
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Theoretical study of the validity of the Born-Oppenheimer approximation in the Cl + H2 --> HCl + H reaction.
TL;DR: New ab initio potential energy surfaces and exact quantum scattering calculations are used to explore the extent of electronic nonadiabaticity in the reaction of the excited spin-orbit state of Cl with H2 to yield ground-state HCl products.
References
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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An efficient internally contracted multiconfiguration–reference configuration interaction method
TL;DR: In this article, a new internally contracted direct multiconfiguration-reference configuration interaction (MRCI) method is described which allows the use of much larger reference spaces than any previous MRCI method.
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Configuration interaction calculations on the nitrogen molecule
TL;DR: In this article, a contracted Gaussian basis set capable of describing about 63% of the correlation energy of N2 has been used in a detailed configuration-interaction calculation, and second-order perturbation theory overestimated the correlated energy by 23-50% depending on how H0 was chosen.
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The multi-configurational time-dependent Hartree approach
TL;DR: In this article, a multi-configurational approach to the time-dependent Schrodinger equation is proposed, which can be used for n degrees of freedom and for any choice of the number of configurations.
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Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl
TL;DR: In this article, the multiconfigurational timedependent Hartree (MCTDH) approximation to the timedependent Schrodinger equation is tested for a realistic three-dimensional example, the photodissociation of NOCl.