Theoretical study of geometry relaxation following core excitation: H<sub>2</sub>O, NH<sub>3</sub>, and CH<sub>4</sub>

DOI Web Site Web Site 被引用文献1件 参考文献42件

書誌事項

公開日
2015-09-09
資源種別
journal article
権利情報
  • http://iopscience.iop.org/info/page/text-and-data-mining
  • http://iopscience.iop.org/page/copyright
DOI
  • 10.1088/0953-4075/48/20/204001
公開者
IOP Publishing

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説明

Single core-hole (SCH) and double core-hole excited state molecular dynamics (MD) calculations for neutral and cationic H2O, NH3, and CH4 have been performed to examine geometry relaxation after core excitation. We observed faster X–H (X = C, N, O) bond elongation for the core-ionized state produced from the valence cationic molecule and the double-core-ionized state produced from the ground and valence cationic molecules than for the first resonant SCH state. Using the results of SCH MD simulations of the ground and valence cationic molecules, Auger decay spectra calculations were performed. We found that fast bond scission leads to peak broadening of the spectra.

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