Vibronic structure fingerprints in NEXAFS: A theoretical study of 2-mercaptobenzoxazole

O. Plashkevych; H. Ågren; V. Carravetta; G. Contini; G. Polzonetti

doi:10.1016/S0009-2614(00)00762-4

Vibronic structure fingerprints in NEXAFS: A theoretical study of 2-mercaptobenzoxazole

O. Plashkevych
, H. Ågren^*
, V. Carravetta
, G. Contini
, G. Polzonetti

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

We use 2-mercaptobenzoxazole to study the notion of vibronic fine structure fingerprints in near-edge X-ray absorption fine structure (NEXAFS). It is shown that connected and non-connected carbons in the phenyl ring of the 2-mercaptobenzoxazole molecule give mutually similar excitation patterns and patterns similar to the one in free benzenewas while the 5-ring carbon is distinctly different in this respect. The simulated vibronic bands give an unambiguous assignment of the full NEXAFS spectrum at the carbon K-edge.

Original language	English
Pages (from-to)	7-12
Number of pages	6
Journal	Chemical Physics Letters
Volume	327
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(00)00762-4
State	Published - 1 Sep 2000
Externally published	Yes

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title = "Vibronic structure fingerprints in NEXAFS: A theoretical study of 2-mercaptobenzoxazole",

abstract = "We use 2-mercaptobenzoxazole to study the notion of vibronic fine structure fingerprints in near-edge X-ray absorption fine structure (NEXAFS). It is shown that connected and non-connected carbons in the phenyl ring of the 2-mercaptobenzoxazole molecule give mutually similar excitation patterns and patterns similar to the one in free benzenewas while the 5-ring carbon is distinctly different in this respect. The simulated vibronic bands give an unambiguous assignment of the full NEXAFS spectrum at the carbon K-edge.",

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T1 - Vibronic structure fingerprints in NEXAFS

T2 - A theoretical study of 2-mercaptobenzoxazole

AU - Plashkevych, O.

AU - Ågren, H.

AU - Carravetta, V.

AU - Contini, G.

AU - Polzonetti, G.

PY - 2000/9/1

Y1 - 2000/9/1

N2 - We use 2-mercaptobenzoxazole to study the notion of vibronic fine structure fingerprints in near-edge X-ray absorption fine structure (NEXAFS). It is shown that connected and non-connected carbons in the phenyl ring of the 2-mercaptobenzoxazole molecule give mutually similar excitation patterns and patterns similar to the one in free benzenewas while the 5-ring carbon is distinctly different in this respect. The simulated vibronic bands give an unambiguous assignment of the full NEXAFS spectrum at the carbon K-edge.

AB - We use 2-mercaptobenzoxazole to study the notion of vibronic fine structure fingerprints in near-edge X-ray absorption fine structure (NEXAFS). It is shown that connected and non-connected carbons in the phenyl ring of the 2-mercaptobenzoxazole molecule give mutually similar excitation patterns and patterns similar to the one in free benzenewas while the 5-ring carbon is distinctly different in this respect. The simulated vibronic bands give an unambiguous assignment of the full NEXAFS spectrum at the carbon K-edge.

UR - https://www.scopus.com/pages/publications/0002309405

U2 - 10.1016/S0009-2614(00)00762-4

DO - 10.1016/S0009-2614(00)00762-4

M3 - 文章

AN - SCOPUS:0002309405

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VL - 327

SP - 7

EP - 12

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Vibronic structure fingerprints in NEXAFS: A theoretical study of 2-mercaptobenzoxazole

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