The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations

I. C. Walker, D. M P Holland, D. A. Shaw, I. J. McEwen, M. F. Guest

Research output: Contribution to journalArticle

Abstract

The absolute photoabsorption cross-section of cyclopropane has been measured between threshold and 30 eV using monochromated synchrotron radiation. The spectrum is dominated by prominent broad peaks arising from electronic transitions into valence-excited states. Much weaker structure ascribed to Rydberg states associated with excitation from the 3e' or 1a?2 orbitals is also discernible. Some of these Rydberg states display vibrational progressions which can be correlated with similar structure observed in the corresponding photoelectron spectrum. Ab initio multireference configuration interaction calculations have been performed to obtain excitation energies for valence electron transitions into Rydberg or virtual valence orbitals. These theoretical predictions have enabled assignments to be proposed for most of the observed absorption bands. © 2007 IOP Publishing Ltd.

Original languageEnglish
Article number021
Pages (from-to)1875-1888
Number of pages14
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume40
Issue number10
DOIs
Publication statusPublished - 28 May 2007

Fingerprint

cyclopropane
configuration interaction
valence
electronics
excitation
orbitals
electron transitions
photoabsorption
progressions
synchrotron radiation
photoelectrons
absorption spectra
thresholds
cross sections
predictions
energy

Cite this

@article{34cb61d43fee44328efad5865c49f38c,
title = "The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations",
abstract = "The absolute photoabsorption cross-section of cyclopropane has been measured between threshold and 30 eV using monochromated synchrotron radiation. The spectrum is dominated by prominent broad peaks arising from electronic transitions into valence-excited states. Much weaker structure ascribed to Rydberg states associated with excitation from the 3e' or 1a?2 orbitals is also discernible. Some of these Rydberg states display vibrational progressions which can be correlated with similar structure observed in the corresponding photoelectron spectrum. Ab initio multireference configuration interaction calculations have been performed to obtain excitation energies for valence electron transitions into Rydberg or virtual valence orbitals. These theoretical predictions have enabled assignments to be proposed for most of the observed absorption bands. {\circledC} 2007 IOP Publishing Ltd.",
author = "Walker, {I. C.} and Holland, {D. M P} and Shaw, {D. A.} and McEwen, {I. J.} and Guest, {M. F.}",
year = "2007",
month = "5",
day = "28",
doi = "10.1088/0953-4075/40/10/021",
language = "English",
volume = "40",
pages = "1875--1888",
journal = "Journal of Physics B: Atomic, Molecular and Optical Physics",
issn = "0953-4075",
publisher = "IOP Publishing",
number = "10",

}

The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations. / Walker, I. C.; Holland, D. M P; Shaw, D. A.; McEwen, I. J.; Guest, M. F.

In: Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 40, No. 10, 021, 28.05.2007, p. 1875-1888.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The electronic states of cyclopropane studied by VUV absorption and ab initio multireference configuration interaction calculations

AU - Walker, I. C.

AU - Holland, D. M P

AU - Shaw, D. A.

AU - McEwen, I. J.

AU - Guest, M. F.

PY - 2007/5/28

Y1 - 2007/5/28

N2 - The absolute photoabsorption cross-section of cyclopropane has been measured between threshold and 30 eV using monochromated synchrotron radiation. The spectrum is dominated by prominent broad peaks arising from electronic transitions into valence-excited states. Much weaker structure ascribed to Rydberg states associated with excitation from the 3e' or 1a?2 orbitals is also discernible. Some of these Rydberg states display vibrational progressions which can be correlated with similar structure observed in the corresponding photoelectron spectrum. Ab initio multireference configuration interaction calculations have been performed to obtain excitation energies for valence electron transitions into Rydberg or virtual valence orbitals. These theoretical predictions have enabled assignments to be proposed for most of the observed absorption bands. © 2007 IOP Publishing Ltd.

AB - The absolute photoabsorption cross-section of cyclopropane has been measured between threshold and 30 eV using monochromated synchrotron radiation. The spectrum is dominated by prominent broad peaks arising from electronic transitions into valence-excited states. Much weaker structure ascribed to Rydberg states associated with excitation from the 3e' or 1a?2 orbitals is also discernible. Some of these Rydberg states display vibrational progressions which can be correlated with similar structure observed in the corresponding photoelectron spectrum. Ab initio multireference configuration interaction calculations have been performed to obtain excitation energies for valence electron transitions into Rydberg or virtual valence orbitals. These theoretical predictions have enabled assignments to be proposed for most of the observed absorption bands. © 2007 IOP Publishing Ltd.

U2 - 10.1088/0953-4075/40/10/021

DO - 10.1088/0953-4075/40/10/021

M3 - Article

VL - 40

SP - 1875

EP - 1888

JO - Journal of Physics B: Atomic, Molecular and Optical Physics

JF - Journal of Physics B: Atomic, Molecular and Optical Physics

SN - 0953-4075

IS - 10

M1 - 021

ER -