The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations

Michael H Palmer; Marcello Coreno; Monica de Simone; Cesare Grazioli; Nykola C Jones; Søren Vrønning Hoffmann; R Alan Aitken

doi:10.1016/j.cplett.2022.139558

The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations

Michael H Palmer^*, Marcello Coreno, Monica de Simone, Cesare Grazioli, Nykola C Jones, Søren Vrønning Hoffmann, R Alan Aitken

^*Corresponding author for this work

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Abstract

A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS) which was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by symmetry adapted cluster configuration interaction and Roothaan-Hartree-Fock open shell methods, leading to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X²A₂) shows extensive VFS which is analysed successfully. The second IE (A²B₁) shows truncated structure owing to overlap with IE₁.

Original language	English
Article number	139558
Number of pages	5
Journal	Chemical Physics Letters
Volume	796
Early online date	15 Mar 2022
DOIs	https://doi.org/10.1016/j.cplett.2022.139558
Publication status	Published - 1 Jun 2022

Keywords

Synchrotron-based Photoionization
Coupled cluster
Franck-Condon
Vibronic coupling

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Palmer_2022_CPL_Ionizedstates_AAM
Copyright © 2022 Elsevier B.V. All rights reserved. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the author created accepted manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1016/j.cplett.2022.139558
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title = "The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations",

abstract = "A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS) which was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by symmetry adapted cluster configuration interaction and Roothaan-Hartree-Fock open shell methods, leading to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X2A2) shows extensive VFS which is analysed successfully. The second IE (A2B1) shows truncated structure owing to overlap with IE1.",

keywords = "Synchrotron-based Photoionization, Coupled cluster, Franck-Condon, Vibronic coupling",

author = "Palmer, {Michael H} and Marcello Coreno and {de Simone}, Monica and Cesare Grazioli and Jones, {Nykola C} and Hoffmann, {S{\o}ren Vr{\o}nning} and Aitken, {R Alan}",

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T1 - The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations

AU - Palmer, Michael H

AU - Coreno, Marcello

AU - de Simone, Monica

AU - Grazioli, Cesare

AU - Jones, Nykola C

AU - Hoffmann, Søren Vrønning

AU - Aitken, R Alan

PY - 2022/6/1

Y1 - 2022/6/1

N2 - A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS) which was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by symmetry adapted cluster configuration interaction and Roothaan-Hartree-Fock open shell methods, leading to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X2A2) shows extensive VFS which is analysed successfully. The second IE (A2B1) shows truncated structure owing to overlap with IE1.

AB - A new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS) which was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by symmetry adapted cluster configuration interaction and Roothaan-Hartree-Fock open shell methods, leading to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X2A2) shows extensive VFS which is analysed successfully. The second IE (A2B1) shows truncated structure owing to overlap with IE1.

KW - Synchrotron-based Photoionization

KW - Coupled cluster

KW - Franck-Condon

KW - Vibronic coupling

U2 - 10.1016/j.cplett.2022.139558

DO - 10.1016/j.cplett.2022.139558

M3 - Article

SN - 0009-2614

VL - 796

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 139558

ER -

The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations

Abstract

Keywords

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