Universität zu Köln

Greenberg, James, Schmid, Philipp C., Thorpe, James H., Nguyen, Thanh L., Catani, Katherine J., Krohn, Olivia A., Miller, Mikhail I., Stanton, John F. and Lewandowski, H. J. (2021). Using isotopologues to probe the potential energy surface of reactions of C2<mml:msup>H2+</mml:msup>+C3H4. J. Chem. Phys., 154 (12). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

Full text not available from this repository.

Abstract

Investigations into bimolecular reaction kinetics probe the details of the underlying potential energy surface (PES), which can help to validate high-level quantum chemical calculations. We utilize a combined linear Paul ion trap with a time-of-flight mass spectrometer to study isotopologue reactions between acetylene cations (C2H2+</mml:msubsup>) and two isomers of C3H4: propyne (HC3H3) and allene (H2C3H2). In a previous study [Schmid et al., Phys. Chem. Chem. Phys. 22, 20303 (2020)],(1) we showed that the two isomers of C3H4 have fundamentally different reaction mechanisms. Here, we further explore the calculated PES by isotope substitution. While isotopic substitution of reactants is a standard experimental tool in the investigation of molecular reaction kinetics, the controlled environment of co-trapped, laser-cooled Ca+ ions allows the different isotopic reaction pathways to be followed in greater detail. We report branching ratios for all of the primary products of the different isotopic species. The results validate the previously proposed mechanism: propyne forms a bound reaction complex with C2H2+, while allene and <mml:msub>C2H2+ perform long-range charge exchange only.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Greenberg, James UNSPECIFIED UNSPECIFIED UNSPECIFIED Schmid, Philipp C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorpe, James H. UNSPECIFIED UNSPECIFIED UNSPECIFIED Nguyen, Thanh L. UNSPECIFIED UNSPECIFIED UNSPECIFIED Catani, Katherine J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Krohn, Olivia A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Miller, Mikhail I. UNSPECIFIED UNSPECIFIED UNSPECIFIED Stanton, John F. UNSPECIFIED UNSPECIFIED UNSPECIFIED Lewandowski, H. J. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-590296
DOI:	10.1063/5.0046438
Journal or Publication Title:	J. Chem. Phys.
Volume:	154
Number:	12
Date:	2021
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/59029