The ionic states of cyclooctatetraene: Analysis of a new experimental photoelectron spectrum by ab initio and density functional methods

Abstract

The ionic states of cyclooctatetraene: Analysis of a new experimental photoelectron spectrum by ab initio and density functional methods

The electronically excited states of cyclooctatetraene—An analysis of the vacuum ultraviolet absorption spectrum by ab initio configuration interaction methods

“…A Rydberg state analysis links results from both this study and our reinvestigation of the photoelectron (PES) spectrum of COT. 1…”

“…The high molecular symmetry leads to many 1 A 1 states having zero intensity. Consequently, the spectrum is dominated by composites of 1 ). (iii).…”

“…The lowest ionic state ( 2 A 1 ) in the COT PES has peak maximum (IE V ) at 8.392 eV, with a full width at half height (FWHH) of 0.508 eV. 1 Its onset is poorly defined, but significant intensity is still apparent at 7.787 eV. 1 This IE band shape makes it necessary to define the observed COT Rydberg state energies relative to the vertical IEv.…”

The vacuum ultraviolet absorption spectrum of norbornadiene: Vibrational analysis of the singlet and triplet valence states of norbornadiene by configuration interaction and density functional calculations

“…One of these broad peaks is best seen by the logarithmic plot in SM1 as Figure SM1a. As in our recent studies of NBD, 1 cycloheptatriene (CHT) 2,3 and cyclooctatetraene (COT), 18,19 we use several computational chemistry suites since no single suite can offer us a complete analysis. These include two Gaussian versions (G-09 and G-16), 34 as discussed further in the supplementary material under SM2.…”

“…We analyze the VUV spectrum of NBD following the same procedures as with CHT and cyclooctatetraene 18,19 previously, in a detailed manner. We have determined both adiabatic and vertical excitation energies (AEE and VEE respectively), for singlet and triplet states of NBD.…”