S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6

被引：3

作者：

Kivimaki, A. ^{[1
]}

Alvarez-Ruiz, J. ^{[2
]}

Coreno, M. ^{[3
]}

Stankiewicz, M. ^{[4
]}

Fronzoni, G. ^{[5
,6
,7
]}

Stener, M. ^{[5
,6
,7
]}

Decleva, P. ^{[5
,6
,7
]}

机构：

[1] CNR, IOM, Lab TASC, I-34149 Trieste, Italy

[2] CSIC, Inst Quim Fis Rocasolano, Dept Quim Laser, E-28006 Madrid, Spain

[3] CNR, IMIP, I-00016 Monterotondo, Italy

[4] Uniwersytet Jagiellonski, Inst Fizyki Mariana Smoluchowskiego, PL-30059 Krakow, Poland

[5] Univ Trieste, Dipartimento Sci Chim, I-34127 Trieste, Italy

[6] INFM DEMOCRITOS, Trieste, Italy

[7] INSTM CRIMSON, Trieste, Italy

来源：

CHEMICAL PHYSICS | 2010年 / 375卷 / 01期

关键词：

SF5CF3; SF6; S 2p photoabsorption; Time-dependent density functional theory; Shape resonances; Rydberg excitations; DENSITY-FUNCTIONAL THEORY; RAY ABSORPTION-SPECTRA; CROSS-SECTIONS; VALENCE-SHELL; SPIN-ORBIT; PHOTOIONIZATION; SPECTROSCOPY; RESONANCES; PHOTOELECTRON; EXCITATIONS;

D O I：

10.1016/j.chemphys.2010.07.031

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 S 2p core excitation spectrum of the SF5CF3 molecule has been measured in the total ion yield mode. It resembles a lot the analogous spectrum of SF6, also recorded in this study, displaying intense transitions to the empty molecular orbitals both below and above the S 2p ionization potential (IP) and weak transitions to the Rydberg orbitals. The S 2p photoabsorption spectra of SF6 and SF5CF3 have been calculated using time-dependent density functional theory, whereby the spin-orbit coupling was included for the transitions below the S 2p IP. The agreement between experiment and theory is good for both molecules, which allows us to assign the main S 2p absorption features in SF5CF3. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：101 / 109

页数：9

共 34 条

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