Nuclear dynamics during the resonant Auger decay of water molecules

被引：26

作者：

Eroms, Matthis ^{[1
]}

Vendrell, Oriol ^{[1
]}

Jungen, Martin ^{[2
]}

Meyer, Hans-Dieter ^{[1
]}

Cederbaum, Lorenz S. ^{[1
]}

机构：

[1] Heidelberg Univ, Inst Phys Chem, INF 229, D-69120 Heidelberg, Germany

[2] Univ Basel, Inst Phys Chem, CH-4056 Basel, Switzerland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 15期

关键词：

Auger effect; configuration interactions; potential energy surfaces; resonant states; SCF calculations; vibrational states; water; PRODUCT REPRESENTATION; BASIS-SETS; RAMAN; ATOMS; STATE; DISSOCIATION; SPECTROSCOPY; EXCITATION; RYDBERG; H2O;

D O I：

10.1063/1.3117902

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The resonant Auger decay of water molecules is investigated. Here, the excitation process, the motion of the nuclei, and the decay of the resonantly excited state take place on the same (femtosecond) time scale. Therefore, a multistep picture is not suitable. Instead, the nuclear wave packet at each instant of time is a result of several competing and interfering contributions. The resonant Auger decay of water is simulated and its dynamics is studied in detail. An analysis of the final vibrational distribution is given. The multiconfiguration time-dependent Hartree method is used to study the intricate multidimensional dynamics. The potential energy surfaces have been calculated using a multireference configuration interaction method.

引用

页数：14

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