Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n]cycloparaphenylene, n = 5–12

Ion trap quantum computing utilizes electronic states of atomic ions such as Ca+ to encode information on to a qubit. To explore the fundamental properties of Ca+ inside molecular cavities, we describe here a computational study of Ca+ bound inside neutral [n]-cycloparaphenylenes (n = 5–12), often r...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-04, Vol.24 (17)
Main Authors: Allen, Cole D., Rempe, Susan B., Zwier, Timothy S., Ren, Pengyu
Format: Article
Language:English
Subjects:
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Summary:Ion trap quantum computing utilizes electronic states of atomic ions such as Ca+ to encode information on to a qubit. To explore the fundamental properties of Ca+ inside molecular cavities, we describe here a computational study of Ca+ bound inside neutral [n]-cycloparaphenylenes (n = 5–12), often referred to as “nanohoops”. This ab initio study characterizes optimized structures, harmonic vibrational frequencies, potential energy surfaces, and ion molecular orbital distortion as functions of increasing nanohoop size. Here the results of this work provide a first step in guiding experimental studies of the spectroscopy of these ion-molecular cavity complexes.
ISSN:1463-9076
1463-9084