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Title:SEQUENTIAL CAPTURE OF O(3P) AND HCN BY HELIUM NANODROPLETS: INFRARED SPECTROSCOPY OF THE VAN DER WAALS COMPLEX SUPPLEMENTED BY AB INITIO COMPUTATIONS OF THE POTENTIAL ENERGY SURFACE AND BOUND STATES
Author(s):Franke, Peter R.
Contributor(s):Douberly, Gary E.
Subject(s):Comparing theory and experiment
Abstract:Catalytic thermal cracking of O$_{2}$ is employed to dope helium droplets with O($^{3}$P) atoms. Sequential capture of O($^{3}$P) and HCN leads to the production of a hydrogen-bound O-HCN complex in a $^{3}$$\Sigma$ electronic state, as determined via comparisons of experimental and theoretical rovibrational Stark spectroscopy. Ab initio computations of the three lowest lying intermolecular potential energy surfaces reveal two isomers, the hydrogen-bound ($^{3}$$\Sigma$) O-HCN complex and a nitrogen-bound ($^{3}$$\Pi$) HCN-O complex, lying 300 cm$^{-1}$ higher in energy. The non-relativistic HCN-O to O-HCN interconversion barrier is predicted to be only about 40 \wn. Moreover, the barrier is reduced upon explicit consideration of spin-orbit coupling. Consistent with the prediction of a relatively small interconversion barrier, there is no experimental evidence for the production of the nitrogen-bound species upon sequential capture of O($^{3}$P) and HCN. Rigorous atom-molecule bound-state computations are also performed, considering the couplings of various angular momenta, providing support for the lack of existence of HCN-O.
Issue Date:24-Jun-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/107591
Date Available in IDEALS:2020-06-26


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