Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms with Oriented Methyl Iodide Molecules<sup>1</sup>

Karplus, M.; Godfrey, M.

doi:10.1021/ja00974a060

Cited by 34 publications

(9 citation statements)

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“…Three of these were modified Blais and Bunker surfaces adjusted so that the barrier height and total reactive cross section agreed with experiment. All three gave reasonable qualitative agreement with the experimental data available at that time, and one of these was able to reproduce the later experimental results on the steric effect of CH3I , as seen in the Rb+ ICH 3 reaction [8,9]. The fourth surface was one where the reactants approach each other on a covalent surface which abruptly changes character at a 'crossing seam' to an ionic surface, on which the products separate.…”

Section: Introductionsupporting

confidence: 67%

The K + ICH₃→ KI + CH₃reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

Kuntz

1972

Molecular Physics

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A three-body direct interaction model is used to calculate angular and kinetic energy distributions for the products of the K+ ICHa--+KI+CHa reaction. Experimental distributions can be rationalized consistently in terms of the model if the CH3-I interaction is dependent on the orientation of CHaI with respect to the incoming K atom. For this particular mass combination the shape of the angular distribution is seen to be a reflection of the steric effect (dependence of cross section on CHaI orientational angle), while the kinetic energy distribution is more sensitive to the shape of the potential energy surface for reaction. The presence of CH3I internal energy is shown to have a minor effect on the product distributions.

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Section: Introductionsupporting

confidence: 67%

The K + ICH₃→ KI + CH₃reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

Kuntz

1972

Molecular Physics

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“…At each propagation step, the eld-independent Hamiltonian and overlap matrices are constructed from the BF matrices using Eqs. (36) and (38). The matrix elements of the interaction with electric elds are computed directly in the SF basis using Eqs.…”

Section: Resultsmentioning

confidence: 99%

Quantum theory of chemical reactions in the presence of electromagnetic fields

Tscherbul

Krems

2008

The Journal of Chemical Physics

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We present a theory for rigorous quantum scattering calculations of probabilities for chemical reactions of atoms with diatomic molecules in the presence of an external electric field. The approach is based on the fully uncoupled basis set representation of the total wave function in the space-fixed coordinate frame, the Fock-Delves hyperspherical coordinates, and the adiabatic partitioning of the total Hamiltonian of the reactive system. The adiabatic channel wave functions are expanded in basis sets of hyperangular functions corresponding to different reaction arrangements, and the interactions with external fields are included in each chemical arrangement separately. We apply the theory to examine the effects of electric fields on the chemical reactions of LiF molecules with H atoms and HF molecules with Li atoms at low temperatures and show that electric fields may enhance the probability of chemical reactions and modify reactive scattering resonances by coupling the rotational states of the reactants. Our preliminary results suggest that chemical reactions of polar molecules at temperatures below 1 K can be selectively manipulated with dc electric fields and microwave laser radiation.

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“…One study that I remember as particularly interesting was done by Martin Godfrey, that of the K + CH 3 I → KI + CH 3 reaction, in which the collisions involved an orientated CH 3 I molecule (63). We were stimulated to do this calculation by an ingenious experiment performed by Richard Bernstein, who was one of the outstanding contributors to the field of crossed molecular chemistry but died young.…”

Section: Wwwannualreviewsorg • From Chemistry Back To Biologymentioning

confidence: 99%

SPINACH ON THE CEILING: A Theoretical Chemist's Return to Biology

Karplus

2006

Annu. Rev. Biophys. Biomol. Struct.

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I was born in Vienna and came to the United States as a refugee in October 1938. This experience played an important role in my view of the world and my approach to science: It contributed to my realization that it was safe to stop working in fields that I felt I understood and to focus on different areas of research by asking questions that would teach me and others something new. I describe my experiences that led me from chemistry and physics back to my first love, biology, and outline some of the contributions I have made as part of my ongoing learning experience.

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Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms with Oriented Methyl Iodide Molecules¹

Cited by 34 publications

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The K + ICH₃→ KI + CH₃reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

The K + ICH₃→ KI + CH₃reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

Quantum theory of chemical reactions in the presence of electromagnetic fields

SPINACH ON THE CEILING: A Theoretical Chemist's Return to Biology

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Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms with Oriented Methyl Iodide Molecules1

Cited by 34 publications

References 0 publications

The K + ICH3→ KI + CH3reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

The K + ICH3→ KI + CH3reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

Quantum theory of chemical reactions in the presence of electromagnetic fields

SPINACH ON THE CEILING: A Theoretical Chemist's Return to Biology

Contact Info

Product

Resources

About

Quasiclassical Trajectory Analysis for the Reaction of Potassium Atoms with Oriented Methyl Iodide Molecules¹

The K + ICH₃→ KI + CH₃reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model

The K + ICH₃→ KI + CH₃reaction: Interpretation of the product angular and energy distributions in terms of a direct interaction model