Collision-energy-resolved Penning ionization electron spectroscopy of OCS with He*(23S) metastable atoms

Kishimoto, Naoki; Horio, Takeshi; Maeda, Satoshi; Ohno, Koichi

doi:10.1016/j.cplett.2003.08.046

Cited by 14 publications

(9 citation statements)

References 28 publications

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“…Applications of the present OE method to other systems, such as OCS 62 and C 6 H 6 63 with He*(2 3 S), have been found to be successful. These results will be published elsewhere.…”

Section: E Characteristic Remarks Of the Overlap Expansion Methodsmentioning

confidence: 81%

An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N2, CO, and C2H2 with He*(2 3S)

Maeda

Yamazaki

Kishimoto

et al. 2004

The Journal of Chemical Physics

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An overlap expansion method is proposed for improving ab initio model potentials. Correction terms are expanded in terms of overlap integrals between orbitals of the interacting system. The method is used to improve ab initio model potentials for N2+He*(2(3)S), CO+He*(2(3)S), and C2H2+He*(2(3)S). Physical meanings of the optimization are elucidated in terms of target orbitals. Correction terms are found to be dominated by the components of HOMO, LUMO, next-HOMO, and next-LUMO on the target molecule. The present overlap expansion method using a limited number of correction terms related to frontier orbitals provides an efficient and intuitive approach for construction of highly anisotropic intermolecular interaction potentials.

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“…Applications of the present OE method to other systems, such as OCS 62 and C 6 H 6 63 with He*(2 3 S), have been found to be successful. These results will be published elsewhere.…”

Section: E Characteristic Remarks Of the Overlap Expansion Methodsmentioning

confidence: 81%

An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N2, CO, and C2H2 with He*(2 3S)

Maeda

Yamazaki

Kishimoto

et al. 2004

The Journal of Chemical Physics

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“…33,39,40,85,86 The reaction of OCS with metastable rare gas atoms has been investigated before using Penning-ionisation electron spectroscopy, 87,88 photoemission spectroscopy 89,90 and CMB experiments which revealed strong anisotropies in the interaction potentials. 91,92 In general, the reaction Ne * + OCS can proceed via different pathways yielding different reaction products: the Penningionisation (PI) products OCS + and Ne, the associativeionisation (AI) product (NeOCS + ) or dissociative-ionisation (DI) products of OCS. In the latter case, multiple products are possible depending on the amount of energy available in the reaction.…”

Section: B State-selective Chemi-ionisation Reactions Of Ne * With Ocs (J)mentioning

confidence: 99%

A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules

et al. 2021

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The structure and quantum state of the reactants have a profound impact on the kinetics and dynamics of chemical reactions. Over the past years, significant advances have been made in the control and manipulation of molecules with external electric and magnetic fields in molecular-beam experiments for investigations of their state-, structure-and energy-specific chemical reactivity. Whereas studies for neutrals have so far mainly focused on weak-field-seeking species, we report here progress towards investigating reactions of strong-field-seeking molecules by introducing a novel crossed-molecular-beam experiment featuring an electrostatic deflector. The new setup enables the characterisation of state-and geometry-specific effects in reactions under single-collision conditions. As a proof of principle, we present results on the chemi-ionisation reaction of metastable neon atoms with rotationally state-selected carbonyl sulfide (OCS) molecules and show that the branching ratio between the Penning and dissociative ionisation pathways strongly depends on the initial rotational state of OCS.

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“…PIES and He(I) UPS of OCS were reported in the previous paper. 38 Valence ionic states of OCS have been studied for a long time by experimental methods such as photoelectron spectroscopy, 34,35,[47][48][49][50][51] electron impact ionization, 52 and Penning ionization electron spectroscopy. 34,35 Theoretical calculations were also made to assign the produced ionic states of OCS.…”

Section: Resultsmentioning

confidence: 99%

“…Concerning this treatment, we have found that the observed Penning ionization electron spectrum of OCS is well correlated to the He(I) ultraviolet photoelectron spectrum (UPS) except for the branching ratio. Small (<50 meV) peak energy shifts (difference between the observed kinetic energy in PIES and the "nominal" energy E 0 ()19.82 -IP)) are confirmed experimentally, 38 which indicates that structural deformation leading to a strong attractive interaction between He* and OCS is considered to be unlikely. Thus, the approximation of the frozen molecular structure is reasonable in the present trajectory calculations.…”

Section: Calculationsmentioning

confidence: 91%

“…Since the above studies were mainly based on experimental investigations, comparative studies with theoretical simulations for the observed results are necessary in order to gain more detailed information on collisional reaction dynamics and anisotropic interaction around the O and S atoms. CEDPICS of OCS was observed in the energy range from 80 to 250 meV, 38 however, a lack of experimental data in lower collision energies (<80 meV) has made it difficult to evaluate the interaction potential V* accurately (for example, the position of the attractive site and the well depth).…”

Section: Introductionmentioning

confidence: 99%

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Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(2³S) Metastable Atoms

et al. 2006

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Ionic-state-resolved collision energy dependence of Penning ionization cross sections for OCS with He*(2(3)S) metastable atoms was measured in a wide collision energy range from 20 to 350 meV. Anisotropic interaction potential for the OCS-He*(2(3)S) system was obtained by comparison of the experimental data with classical trajectory simulations. It has been found that attractive potential wells around the O and S atoms are clearly different in their directions. Around the O atom, the collinear approach is preferred (the well depth is ca. 90 meV), while the perpendicular approach is favored around the S atom (the well depth is ca. 40 meV). On the basis of the optimized potential energy surface and theoretical simulations, stereo reactivity around the O and S atoms was also investigated. The results were discussed in terms of anisotropy of the potential energy surface and the electron density distribution of molecular orbitals to be ionized.

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Collision-energy-resolved Penning ionization electron spectroscopy of OCS with He*(23S) metastable atoms

Cited by 14 publications

References 28 publications

An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N2, CO, and C2H2 with He*(2 3S)

An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N2, CO, and C2H2 with He*(2 3S)

A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules

Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(2³S) Metastable Atoms

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Collision-energy-resolved Penning ionization electron spectroscopy of OCS with He*(23S) metastable atoms

Cited by 14 publications

References 28 publications

An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N2, CO, and C2H2 with He*(2 3S)

An overlap expansion method for improving ab initio model potentials: Anisotropic intermolecular potentials of N2, CO, and C2H2 with He*(2 3S)

A novel crossed-molecular-beam experiment for investigating reactions of state- and conformationally selected strong-field-seeking molecules

Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(23S) Metastable Atoms

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Product

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Anisotropic Interaction and Stereoreactivity in a Chemi-Ionization Process of OCS by Collision with He*(2³S) Metastable Atoms