論文

査読有り
2015年6月

Molecular Dynamics Study of the Photodesorption of CO Ice

JOURNAL OF PHYSICAL CHEMISTRY A
  • Marc C. van Hemert
  • ,
  • Junko Takahashi
  • ,
  • Ewine F. van Dishoeck

119
24
開始ページ
6354
終了ページ
6369
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/acs.jpca.5b02611
出版者・発行元
AMER CHEMICAL SOC

Photodesorption of CO ice is suggested to be the main process that maintains a measurable amount of gaseous CO in cold interstellar clouds. A classical molecular dynamics simulation is used to gain insight into the underlying mechanism. Site-site pair potentials were developed on the basis of ab initio calculations for the ground and excited nonrigid CO dimer. Both amorphous and crystalline CO dusters were created and Characterized by their densities, expansion coefficients, binding energies, specific heats, and radial distribution functions. Selected CO molecules were electronically excited With 8.7-9.5 eV photons. CO returns to the ground state after a finite lifetime on-the excited potential surface. Two desorption mechanisms ate found: (1) direct desorption where excited CO itself is released from the cluster the landing on the ground state in an unfavorable orientation; (2) "kick-out" desorption where excited CO kicks out a neighboring CO molecule: These findings are in accord with laboratory experiments. Little dependence on size of the cluster, excitation energy and temperature in the 6-18 K range was found. The predicted photodesorption probability is 4.0 x 10(-3) molecules photon(-1), smaller by a factor of 3-11 than that given by experiments.

リンク情報
DOI
https://doi.org/10.1021/acs.jpca.5b02611
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000356753600024&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/acs.jpca.5b02611
  • ISSN : 1089-5639
  • Web of Science ID : WOS:000356753600024

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