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Søren Vrønning Hoffmann

The lowest-lying electronic states of isoflurane and sevoflurane in the 5.0-10.8 eV energy range investigated by experimental and theoretical methods

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The lowest-lying electronic states of isoflurane and sevoflurane in the 5.0-10.8 eV energy range investigated by experimental and theoretical methods. / Lange, Emanuele; Ferreira da Silva, Filipe ; Jones, Nykola C.; Hoffmann, Søren Vrønning; Duflot, Denis; Limao-Vieira, Paulo.

I: Chemical Physics Letters, Bind 716, 02.2019, s. 42-48.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

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Lange, Emanuele ; Ferreira da Silva, Filipe ; Jones, Nykola C. ; Hoffmann, Søren Vrønning ; Duflot, Denis ; Limao-Vieira, Paulo. / The lowest-lying electronic states of isoflurane and sevoflurane in the 5.0-10.8 eV energy range investigated by experimental and theoretical methods. I: Chemical Physics Letters. 2019 ; Bind 716. s. 42-48.

Bibtex

@article{9136df088ff74cc7b1ce2aafeadf82c4,
title = "The lowest-lying electronic states of isoflurane and sevoflurane in the 5.0-10.8 eV energy range investigated by experimental and theoretical methods",
abstract = "Photoabsorption spectra of isoflurane and sevoflurane have been measured with synchrotron radiation over the photon range 5.0–10.8 eV. Low-lying excited singlet valence and Rydberg states are investigated and the assignments supported by quantum chemical calculations, the latter also helping to identify the triplet states. This provides the first comprehensive investigation of all excited electronic states up to the first ionisation energy. The Rydberg series converging to the ionisation energy limits are identified according to the magnitude of the quantum defects. The measured absolute cross-sections have been used to calculate the photolysis lifetimes of isoflurane and sevoflurane in the Earth's atmosphere.",
keywords = "Ab initio calculations, Calculated singlet and triplet states, Isoflurane, Rydberg states, Sevoflurane, Synchrotron radiation, MECHANISMS, DESFLURANE, RYDBERG, IMPACT, VUV PHOTOABSORPTION, SPECTROSCOPY, ATOMS, ANESTHETICS, HALOTHANE, GAUSSIAN-BASIS SETS",
author = "Emanuele Lange and {Ferreira da Silva}, Filipe and Jones, {Nykola C.} and Hoffmann, {S{\o}ren Vr{\o}nning} and Denis Duflot and Paulo Limao-Vieira",
year = "2019",
month = feb,
doi = "10.1016/j.cplett.2018.12.007",
language = "English",
volume = "716",
pages = "42--48",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - The lowest-lying electronic states of isoflurane and sevoflurane in the 5.0-10.8 eV energy range investigated by experimental and theoretical methods

AU - Lange, Emanuele

AU - Ferreira da Silva, Filipe

AU - Jones, Nykola C.

AU - Hoffmann, Søren Vrønning

AU - Duflot, Denis

AU - Limao-Vieira, Paulo

PY - 2019/2

Y1 - 2019/2

N2 - Photoabsorption spectra of isoflurane and sevoflurane have been measured with synchrotron radiation over the photon range 5.0–10.8 eV. Low-lying excited singlet valence and Rydberg states are investigated and the assignments supported by quantum chemical calculations, the latter also helping to identify the triplet states. This provides the first comprehensive investigation of all excited electronic states up to the first ionisation energy. The Rydberg series converging to the ionisation energy limits are identified according to the magnitude of the quantum defects. The measured absolute cross-sections have been used to calculate the photolysis lifetimes of isoflurane and sevoflurane in the Earth's atmosphere.

AB - Photoabsorption spectra of isoflurane and sevoflurane have been measured with synchrotron radiation over the photon range 5.0–10.8 eV. Low-lying excited singlet valence and Rydberg states are investigated and the assignments supported by quantum chemical calculations, the latter also helping to identify the triplet states. This provides the first comprehensive investigation of all excited electronic states up to the first ionisation energy. The Rydberg series converging to the ionisation energy limits are identified according to the magnitude of the quantum defects. The measured absolute cross-sections have been used to calculate the photolysis lifetimes of isoflurane and sevoflurane in the Earth's atmosphere.

KW - Ab initio calculations

KW - Calculated singlet and triplet states

KW - Isoflurane

KW - Rydberg states

KW - Sevoflurane

KW - Synchrotron radiation

KW - MECHANISMS

KW - DESFLURANE

KW - RYDBERG

KW - IMPACT

KW - VUV PHOTOABSORPTION

KW - SPECTROSCOPY

KW - ATOMS

KW - ANESTHETICS

KW - HALOTHANE

KW - GAUSSIAN-BASIS SETS

U2 - 10.1016/j.cplett.2018.12.007

DO - 10.1016/j.cplett.2018.12.007

M3 - Journal article

VL - 716

SP - 42

EP - 48

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -