Valence shell electronically excited states of imidazole and 1-methylimidazole

The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole, have been measured from threshold up to 10.8 eV using synchrotron radiation. For each molecule, the absorption spectrum exhibits several broad bands due to transitions into excited valence states and some sharp s...

Celý popis

Uložené v:

Podrobná bibliografia
Vydané v:	Molecular physics Ročník 121; číslo 7-8
Hlavní autori:	Holland, D. M. P., Shaw, D. A., Townsend, D., Powis, I.
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	Abingdon Taylor & Francis 18.04.2023 Taylor & Francis Ltd
Predmet:	Absorption spectra Banded structure Excitation excited valence and Rydberg states Imidazole Imidazole photoabsorption spectrum natural transition orbitals Oscillator strengths Photoabsorption Progressions quantum defects Rydberg states Synchrotron radiation Synchrotrons Valence
ISSN:	0026-8976, 1362-3028
On-line prístup:	Získať plný text
Tagy:	Pridať tag Žiadne tagy, Buďte prvý, kto otaguje tento záznam!

Abstract	The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole, have been measured from threshold up to 10.8 eV using synchrotron radiation. For each molecule, the absorption spectrum exhibits several broad bands due to transitions into excited valence states and some sharp structure associated with Rydberg states. Assignments have been proposed for some of the observed absorption bands using calculated transition energies and oscillator strengths. Quantum defect analyses have also helped guide these assignments. Natural transition orbital plots indicate that many of the electronically excited states have a mixed Rydberg/valence character. This mixing leads to irregularities in both the transition energies and the relative intensities of the absorption bands ascribed to Rydberg states. The vibrational progressions belonging to some of the Rydberg states have been interpreted using simulations of the corresponding cation's vibrational structure obtained within the Franck-Condon model employing harmonic frequencies and normal modes.
AbstractList	The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole, have been measured from threshold up to 10.8 eV using synchrotron radiation. For each molecule, the absorption spectrum exhibits several broad bands due to transitions into excited valence states and some sharp structure associated with Rydberg states. Assignments have been proposed for some of the observed absorption bands using calculated transition energies and oscillator strengths. Quantum defect analyses have also helped guide these assignments. Natural transition orbital plots indicate that many of the electronically excited states have a mixed Rydberg/valence character. This mixing leads to irregularities in both the transition energies and the relative intensities of the absorption bands ascribed to Rydberg states. The vibrational progressions belonging to some of the Rydberg states have been interpreted using simulations of the corresponding cation’s vibrational structure obtained within the Franck-Condon model employing harmonic frequencies and normal modes.
Author	Shaw, D. A. Holland, D. M. P. Powis, I. Townsend, D.
Author_xml	– sequence: 1 givenname: D. M. P. orcidid: 0000-0003-1351-605X surname: Holland fullname: Holland, D. M. P. email: david.holland@stfc.ac.uk organization: Daresbury Laboratory, Daresbury – sequence: 2 givenname: D. A. surname: Shaw fullname: Shaw, D. A. organization: Daresbury Laboratory, Daresbury – sequence: 3 givenname: D. orcidid: 0000-0002-2522-4655 surname: Townsend fullname: Townsend, D. organization: Heriot-Watt University – sequence: 4 givenname: I. orcidid: 0000-0002-7941-9079 surname: Powis fullname: Powis, I. organization: The University of Nottingham, University Park
BookMark	eNqFkE1LAzEQhoNUsK3-BGHB89ZJsh8pXpTiF4he1GuYZmcxkiY1iWj99bZUPXjQ08DwPO8w74gNfPDE2CGHCQcFxwCiUdO2mQgQYiK4EA2vdtiQy0aUEoQasOGGKTfQHhul9AwADXAYsttHdOQNFemJnCvIkckxeGvQuVVB78Zm6oqUMVMqQl_Yhe3wIzgq0HcFLxeUn1buZ7vPdnt0iQ6-5pg9XJzfz67Km7vL69nZTWmkqnPZ9tQitgqaOeBctUaSqpuphErJllMPpERX1crgVEgjOGA1x6qb1lJVqldzOWZH29xlDC-vlLJ-Dq_Rr09qoUTdVK2s-Zo62VImhpQi9Xr9DmYbfI5oneagNwXq7wL1pkD9VeDarn_Zy2gXGFf_eqdbz_o-xAW-heg6nXHlQuwjemOTln9HfAIIX4jV
CitedBy_id	crossref_primary_10_1080_00268976_2024_2353878
Cites_doi	10.1063/1.2364504 10.1016/j.icarus.2015.10.006 10.1039/c2cp23533a 10.1088/0953-4075/42/24/245201 10.1016/j.chemphys.2008.01.006 10.1021/jp0555854 10.1063/1.4885819 10.1021/jp952809h 10.1063/1.3056197 10.1039/c1cp20463g 10.1063/1.1558471 10.1088/0953-4075/46/17/175103 10.1002/qua.560140734 10.1063/1.2889385 10.1016/S0301-0104(00)00346-3 10.1021/acs.jpca.5b05080 10.1016/0022-2860(92)80090-5 10.1063/1.463177 10.1063/1.4885820 10.1002/cphc.201100453 10.1063/1.1669734 10.1080/00268976.2014.952696 10.1063/5.0058983 10.1021/jp073974n 10.1088/0953-4075/22/14/007 10.1021/ja00281a004 10.1016/0168-583X(89)90433-3 10.1002/bip.1975.360140414 10.1021/acs.jctc.6b00704 10.1088/0031-8949/36/1/004
ContentType	Journal Article
Copyright	2022 Informa UK Limited, trading as Taylor & Francis Group 2022 2022 Informa UK Limited, trading as Taylor & Francis Group
Copyright_xml	– notice: 2022 Informa UK Limited, trading as Taylor & Francis Group 2022 – notice: 2022 Informa UK Limited, trading as Taylor & Francis Group
DBID	AAYXX CITATION 7U5 8FD H8D L7M
DOI	10.1080/00268976.2022.2122614
DatabaseName	CrossRef Solid State and Superconductivity Abstracts Technology Research Database Aerospace Database Advanced Technologies Database with Aerospace
DatabaseTitle	CrossRef Aerospace Database Solid State and Superconductivity Abstracts Technology Research Database Advanced Technologies Database with Aerospace
DatabaseTitleList	Aerospace Database
DeliveryMethod	fulltext_linktorsrc
Discipline	Chemistry Physics
EISSN	1362-3028
ExternalDocumentID	10_1080_00268976_2022_2122614 2122614
Genre	Research Article
GrantInformation_xml	– fundername: Science and Technology Facilities Council – fundername: University of Nottingham
GroupedDBID	-~X .7F .QJ 0BK 0R~ 123 29M 30N 4.4 5VS AAENE AAGDL AAHIA AAJMT AALDU AAMIU AAPUL AAQRR ABCCY ABFIM ABHAV ABJNI ABLIJ ABPAQ ABPEM ABTAI ABUFD ABXUL ABXYU ACGEJ ACGFS ACIWK ACNCT ACTIO ADCVX ADGTB ADMLS ADXPE AEISY AENEX AEOZL AFKVX AFRVT AGDLA AGMYJ AHDZW AIJEM AIYEW AJWEG AKBVH AKOOK ALMA_UNASSIGNED_HOLDINGS ALQZU AQRUH AVBZW AWYRJ BLEHA CCCUG CE4 COF CS3 DGEBU DKSSO DU5 EBS E~A E~B F5P GTTXZ H13 HF~ HZ~ H~P J.P KYCEM LJTGL M4Z NA5 NW0 O9- P2P RIG RNANH RNS ROSJB RTWRZ S-T SNACF TASJS TBQAZ TCY TFL TFT TFW TN5 TTHFI TUROJ TWF UT5 UU3 WH7 YNT YQT ZGOLN ~S~ AAYXX CITATION 7U5 8FD H8D L7M
ID	FETCH-LOGICAL-c385t-7fe7aa7806b0ab87c3e85693048371ef0e82d458ca923c210a4ba4d953848f8b3
IEDL.DBID	TFW
ISICitedReferencesCount	1
ISICitedReferencesURI	http://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=Summon&SrcAuth=ProQuest&DestLinkType=CitingArticles&DestApp=WOS_CPL&KeyUT=000857120500001&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D
ISSN	0026-8976
IngestDate	Wed Aug 13 09:09:27 EDT 2025 Sat Nov 29 02:28:27 EST 2025 Tue Nov 18 21:56:43 EST 2025 Mon Oct 20 23:46:58 EDT 2025
IsDoiOpenAccess	false
IsOpenAccess	true
IsPeerReviewed	true
IsScholarly	true
Issue	7-8
Language	English
LinkModel	DirectLink
MergedId	FETCHMERGED-LOGICAL-c385t-7fe7aa7806b0ab87c3e85693048371ef0e82d458ca923c210a4ba4d953848f8b3
Notes	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14
ORCID	0000-0002-2522-4655 0000-0003-1351-605X 0000-0002-7941-9079
OpenAccessLink	https://nottingham-repository.worktribe.com/output/11744121
PQID	2825647351
PQPubID	196148
ParticipantIDs	proquest_journals_2825647351 crossref_citationtrail_10_1080_00268976_2022_2122614 crossref_primary_10_1080_00268976_2022_2122614 informaworld_taylorfrancis_310_1080_00268976_2022_2122614
PublicationCentury	2000
PublicationDate	2023-04-18
PublicationDateYYYYMMDD	2023-04-18
PublicationDate_xml	– month: 04 year: 2023 text: 2023-04-18 day: 18
PublicationDecade	2020
PublicationPlace	Abingdon
PublicationPlace_xml	– name: Abingdon
PublicationTitle	Molecular physics
PublicationYear	2023
Publisher	Taylor & Francis Taylor & Francis Ltd
Publisher_xml	– name: Taylor & Francis – name: Taylor & Francis Ltd
References	e_1_3_2_28_1 e_1_3_2_29_1 e_1_3_2_20_1 e_1_3_2_21_1 e_1_3_2_23_1 e_1_3_2_24_1 e_1_3_2_25_1 e_1_3_2_26_1 Herzberg G. (e_1_3_2_27_1) 1945 e_1_3_2_16_1 e_1_3_2_9_1 e_1_3_2_17_1 Robin M. B. (e_1_3_2_30_1) 1974 e_1_3_2_8_1 e_1_3_2_18_1 e_1_3_2_7_1 e_1_3_2_19_1 e_1_3_2_2_1 e_1_3_2_31_1 e_1_3_2_10_1 e_1_3_2_11_1 e_1_3_2_32_1 e_1_3_2_6_1 e_1_3_2_12_1 e_1_3_2_35_1 e_1_3_2_5_1 e_1_3_2_13_1 Holland D. M. P. (e_1_3_2_22_1) 2001 e_1_3_2_34_1 e_1_3_2_4_1 e_1_3_2_14_1 e_1_3_2_3_1 e_1_3_2_15_1 e_1_3_2_36_1 Robin M. B. (e_1_3_2_33_1) 1974
References_xml	– ident: e_1_3_2_8_1 doi: 10.1063/1.2364504 – ident: e_1_3_2_32_1 doi: 10.1016/j.icarus.2015.10.006 – ident: e_1_3_2_13_1 doi: 10.1039/c2cp23533a – ident: e_1_3_2_36_1 doi: 10.1088/0953-4075/42/24/245201 – ident: e_1_3_2_18_1 doi: 10.1016/j.chemphys.2008.01.006 – ident: e_1_3_2_35_1 doi: 10.1021/jp0555854 – ident: e_1_3_2_16_1 doi: 10.1063/1.4885819 – ident: e_1_3_2_4_1 doi: 10.1021/jp952809h – ident: e_1_3_2_6_1 doi: 10.1063/1.3056197 – ident: e_1_3_2_12_1 doi: 10.1039/c1cp20463g – ident: e_1_3_2_15_1 doi: 10.1063/1.1558471 – ident: e_1_3_2_21_1 doi: 10.1088/0953-4075/46/17/175103 – ident: e_1_3_2_34_1 doi: 10.1002/qua.560140734 – ident: e_1_3_2_24_1 – ident: e_1_3_2_5_1 doi: 10.1063/1.2889385 – ident: e_1_3_2_23_1 doi: 10.1016/S0301-0104(00)00346-3 – ident: e_1_3_2_31_1 doi: 10.1021/acs.jpca.5b05080 – ident: e_1_3_2_29_1 doi: 10.1016/0022-2860(92)80090-5 – ident: e_1_3_2_3_1 doi: 10.1063/1.463177 – ident: e_1_3_2_17_1 doi: 10.1063/1.4885820 – ident: e_1_3_2_7_1 doi: 10.1002/cphc.201100453 – ident: e_1_3_2_2_1 doi: 10.1063/1.1669734 – ident: e_1_3_2_25_1 doi: 10.1080/00268976.2014.952696 – ident: e_1_3_2_14_1 doi: 10.1063/5.0058983 – ident: e_1_3_2_28_1 doi: 10.1021/jp073974n – volume-title: Higher Excited States of Polyatomic Molecules year: 1974 ident: e_1_3_2_30_1 – volume-title: Molecular Spectra and Molecular Structure II: Infrared and Raman Spectra of Polyatomic Molecules year: 1945 ident: e_1_3_2_27_1 – volume-title: Higher Excited States of Polyatomic Molecules year: 1974 ident: e_1_3_2_33_1 – ident: e_1_3_2_26_1 doi: 10.1088/0953-4075/22/14/007 – ident: e_1_3_2_10_1 doi: 10.1021/ja00281a004 – ident: e_1_3_2_20_1 doi: 10.1016/0168-583X(89)90433-3 – start-page: 436 volume-title: Nucl. Instrum. Methods Phys. Res. B year: 2001 ident: e_1_3_2_22_1 – ident: e_1_3_2_9_1 doi: 10.1002/bip.1975.360140414 – ident: e_1_3_2_11_1 doi: 10.1021/acs.jctc.6b00704 – ident: e_1_3_2_19_1 doi: 10.1088/0031-8949/36/1/004
SSID	ssj0006010
Score	2.3811707
Snippet	The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole, have been measured from threshold up to 10.8 eV using synchrotron...
SourceID	proquest crossref informaworld
SourceType	Aggregation Database Enrichment Source Index Database Publisher
SubjectTerms	Absorption spectra Banded structure Excitation excited valence and Rydberg states Imidazole Imidazole photoabsorption spectrum natural transition orbitals Oscillator strengths Photoabsorption Progressions quantum defects Rydberg states Synchrotron radiation Synchrotrons Valence
Title	Valence shell electronically excited states of imidazole and 1-methylimidazole
URI	https://www.tandfonline.com/doi/abs/10.1080/00268976.2022.2122614 https://www.proquest.com/docview/2825647351
Volume	121
WOSCitedRecordID	wos000857120500001&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D
hasFullText	1
inHoldings	1
isFullTextHit
isPrint
journalDatabaseRights	– providerCode: PRVAWR databaseName: Taylor & Francis customDbUrl: eissn: 1362-3028 dateEnd: 99991231 omitProxy: false ssIdentifier: ssj0006010 issn: 0026-8976 databaseCode: TFW dateStart: 19580101 isFulltext: true titleUrlDefault: https://www.tandfonline.com providerName: Taylor & Francis
link	http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwrV1LS8NAEF6kKHrxURWrVfbgdUuTTbKboxSLp-Kham9hn1CIrTRRrL_enU1SLSI96DVklmV2dh7JzPchdK2YiCCQEqZFSCKrQyIUlYRKq62MAyUE92QTbDTik0l6X3cTFnVbJdTQtgKK8L4aLreQRdMRBxPcCXdh1FV3YdhzvtdVAYAI6jJ7sPHx8Gnli6HcqJo8EgIizQzPb6usRac17NIfvtoHoOHBP2z9EO3X2Se-qczlCG2ZWRvtDhrStzba8R2hqjhGo0fh55FwAa2i-IsuR-T5Ept3Bbkq9vNIBZ5bPH2eavExzw12m8MBAWrqZb56eoIehrfjwR2pyReIojwuCbOGCcF4P5F9ITlT1PAYeBMBgj4wtm94qKOYK-FSROUKRxFJEenUOdCIWy7pKWrN5jNzhjBces6oSWLqikHpXksCnbrCRgHYoNQdFDVKz1SNTA4EGXkWrABMK7VloLasVlsH9VZiLxU0xyaB9PuJZqX_JmIrApOMbpDtNsef1be8yGDuNwHu5uD8D0tfoD3gsIdfVAHvola5eDWXaFu9ldNiceXt-ROFku7I
linkProvider	Taylor & Francis
linkToHtml	http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwrV1LSwMxEB58ohcfVfFRNQevKd139ihiUdSeqvYWkmwChbWV7irqrzezLysiPeh12QlhNpnJl535PoAzFQkfEymNEuFS3yQuFcqT1JMmMTJwlBCsEJuI-n02HMazvTBYVokY2pREEUWsxs2Nl9F1SRy2cIfM5lEL71y3Y4OvhQH-IiwHNtdiWd-g99hEYwQcZZlHSNGm7uL5bZhv-ekbe-mPaF2koN7mf0x-CzaqAyg5L1fMNizocQvWLmrdtxasFkWhKtuB_oMoWpJIhtWi5EsxR6TpO9FvCo-rpGhJysjEkNHTKBEfk1QTOzviUFSnfk-bp7tw37scXFzRSn-BKo8FOY2MjoSIWDeUXSFZpDzNApRORBZ6R5uuZm7iB0wJe0pUFjsKXwo_iW0M9Zlh0tuDpfFkrPeB4L5nkafDwLN4UNrXQieJLbZRyDcokwPwa69zVZGTo0ZGyp2Gw7R0G0e38cptB9BpzJ5Ldo55BvHsJ-V5cS1iSg0T7s2xbdffn1cbPePY-huifLNz-IehT2HtanB3y2-v-zdHsI6S9vjHymFtWMqnL_oYVtRrPsqmJ8Xi_gSgVfLp
linkToPdf	http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwrV1LSwMxEB60Pi--xfrMwWuk-06PUi2KUjz4uoU8obC24lax_noz2d2qiHjQ67ITwiSZybc7830AhyoTMSZSmmkR0tjqkAoVSRpJq61MAiUE82ITWa_H7u_bV1U1YVGVVSKGtiVRhI_VeLgfta0r4rCDO2UujTp0F4ZHLvY6FBBPw4wnx3Jb-rp7NwnGiDfKKo-Uok3dxPPTMF_S0xfy0m_B2meg7vI_zH0FlqrrJzku98sqTJnBGix0atW3NZjzJaGqWIferfANSaTAWlHyoZcj8nxMzKvCyyrxDUkFGVrSf-hr8TbMDXGTIwFFbepxPnm6ATfd0-vOGa3UF6iKWDKimTWZEBlrpbIlJMtUZFiCwonIQR8Y2zIs1HHClHB3ROWQo4iliHXbRdCYWSajTWgMhgOzBQRPPcsikyaRQ4PSvZYGuu2QjUK2QambENdO56qiJkeFjJwHEwbT0m0c3cYrtzXhaGL2WHJz_GbQ_ryifOQ_ithSwYRHv9ju1svPq2NecGz8TVG8Odj-w9AHMH910uWX572LHVhEPXv8XRWwXWiMnp7NHsyql1G_eNr3W_sdl97xjQ
openUrl	ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Valence+shell+electronically+excited+states+of+imidazole+and+1-methylimidazole&rft.jtitle=Molecular+physics&rft.au=Holland%2C+D+M+P&rft.au=Shaw%2C+D+A&rft.au=Townsend%2C+D&rft.au=Powis%2C+I&rft.date=2023-04-18&rft.pub=Taylor+%26+Francis+Ltd&rft.issn=0026-8976&rft.eissn=1362-3028&rft.volume=121&rft.issue=7-8&rft_id=info:doi/10.1080%2F00268976.2022.2122614&rft.externalDBID=NO_FULL_TEXT
thumbnail_l	http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0026-8976&client=summon
thumbnail_m	http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0026-8976&client=summon
thumbnail_s	http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0026-8976&client=summon