Search results for "Citation"
showing 10 items of 1710 documents
An ab initio study of the low-lying 1 A′ electronic states of indene
1999
Abstract The electronic absorption spectrum of indene in the region of the lowest-lying valence π → π * singlet excited states was studied using multi-configurational second-order perturbation theory through the CASPT2 formalism. Four 1 A′ states were found to be the most important for describing the excitation spectrum up to 6.8 eV. Their transition energies (oscillator strengths in parentheses) were computed to be: 4.46 eV (0.0004), 5.02 eV (0.175), 6.14 eV (0.221), and 6.36 eV (0.434). These states can be labelled and described as the four Platt states of indene: 1 L a , 1 L b , 1 B b , and 1 B a , respectively. This description of the spectrum explains the experimental observations bett…
Rydberg or Valence? The Long-Standing Question in the UV Absorption Spectrum of 1,1′-Bicyclohexylidene
2008
The electronic excited states of the olefin 1,1'-bicylohexylidene (BCH) are investigated using multiconfigurational complete active space self-consistent-field second order perturbation theory in its multi-state version (MS-CASPT2). Our calculations undoubtedly show that the bulk of the intensity of the two unusually intense bands of the UV absorption of BCH measured with maxima at 5.95 eV and 6.82 eV in the vapor phase are due to a single pi pi* valence excitation. Sharp peaks reported in the vicinity of the low-energy feature in the gas phase correspond to the beginning of the pi 3s(R) Rydberg series. By locating the origin of the pi pi* band at 5.63 eV, the intensity and broadening of th…
A theoretical determination of the electronic spectrum of formaldehyde
1995
The electronically excited states of formaldehyde are examined by means of multiconfigurational second-order perturbation (CASPT2) theory with extended ANO-type basis sets. The calculations comprised five valence excited states plus all singlet 3s, 3p, and 3d members of the Rydberg series converging on the first ionization. The computed vertical excitation energies were found to be within 0.2 eV of the available experimental energies. Full geometry optimization has been performed for five valence excited states. Assuming a planar geometry, the “0-0” transition for the valence1A1(π → π*) state is calculated to appear near 7.9 eV, close to the (n y → 3p) region. This state is, however, not pl…
Theoretical study of the electronic spectrum of p-benzoquinone
1999
The electronic excited states of p-benzoquinone have been studied using multiconfigurational second-order perturbation theory (CASPT2) and extended atomic natural orbital (ANO) basis sets. The calculation of the singlet–singlet and singlet–triplet transition energies comprises 19 valence singlet excited states, 4 valence triplet states, and the singlet 3s,3p, and 3d members of the Rydberg series converging to the first four ionization limits. The computed vertical excitation energies are found to be in agreement with the available experimental data. Conclusive assignments to both valence and Rydberg states have been performed. The main features of the electronic spectrum correspond to the π…
Electronic Excitation in a Saturated Chain: An MS-CASPT2 Treatment of the Anti Conformer of n-Tetrasilane
2000
The singlet−singlet electronic spectrum of the anti conformer of n-tetrasilane has been studied using multiconfigurational wave functions (CASSCF), second-order perturbation theory (CASPT2), and its multi-state extension (MS-CASPT2), in conjunction with large ANO-type basis sets including Rydberg functions. The calculations include the 4s, 4p, and 3d members of the Rydberg series converging on the first ionization. Mixing of valence and Rydberg states observed in the CASSCF wave functions is not fully rectified by single-reference CASPT2 theory, whereas the MS-CASPT2 method separates the valence and Rydberg states effectively. At the MS-CASPT2 level, six valence excited states have been fou…
Rydberg, valence and mixed states in the vertical spectrum of HF
2009
Abstract Size-consistent self-consistent multireference singles and doubles configuration interaction (SC)2–MR–SDCI, and linear response coupled cluster of singles and doubles including triples LR–CCSDR(3) methods, with a basis set of ANO’s augmented with a single series of molecular Rydberg functions, have been applied to the calculation of vertical excitation energies of HF in the 10–16 eV region. Special care has been put in the description of the valence, Rydberg and mixed states. Some advantage has been taken from the different physical contents of the methods to discuss some assignments. The (4,5) f Rydberg states of HF are predicted at 15.2 and 15.5 eV.
Knowledge management in franchising : a research agenda
2019
PurposeThis paper aims to offer a comprehensive systematic review of knowledge management (KM) in franchising literature over the past 29 years.Design/methodology/approachBy means of bibliometric citation analysis, ISI Web of Science (WoS) database is used to analyze articles from 1990-2018. A total of 169 articles by 369 authors across 40 countries published in 113 journals from 200 institutions were clustered and examined through HistCites and VOSviewer.FindingsThe exploration of KM in franchising is associated with 3 factors: governance structure; performance outcome; and franchise network growth. The findings also reveal that KM in franchising is still an emerging discipline encompassin…
Octupolar excitation of ion motion in a Penning trap: A theoretical study
2014
Abstract High-precision Penning-trap mass spectrometry uses the resonant conversion of the magnetron motional mode into the cyclotron motional mode to determine the cyclotron frequency of the ions under investigation. Usually the conversion process is performed by interaction of the ions with external quadrupolar rf-fields. Recently it was found that conversion by means of octupolar rf-fields entails a tremendous increase in mass resolution and is thus of great interest. However, the conversion results depend in an intricate way on the amplitudes and phases of the octupolar rf-field and of the motional modes of the ions. Experimental progress was hampered by the lack of an underlying theory…
Nonlinear vibrations of elastic beams with external general visco-elastic devices
2011
Vibration damping for slender beams is achieved by applying devices at external points. The latter consist of general single visco-elastic springpot elements. An approximate nonlinear boundary value problem is found in frequency domain that holds for moderately large vibrations or for linear beams with external nonlinear devices, both in the vicinity of primary resonances. The interaction force of a so-called springpot element is expressed as a sum of two separate forces: the first develops due to the external loading function at the device location, and the second contribution arises due to an imposed time-harmonic support excitation with no other external forces acting on the structure. F…
On the 2485 keV γ-ray line in208Pb
1995
The 2485 keV γ-ray line, which in a GSI experiment originally was suggested to decay from the 6+ state of the double octupole vibration in 208Pb, was in a later experiment in Berlin proposed to belong to 207Pb, populated in one-neutron transfer. It has been searched for in the present experiment using Coulomb excitation.