Band Spectra Intensities for Symmetrical Diatomic Molecules

Hutchisson, Elmer

doi:10.1103/physrev.36.410

Cited by 232 publications

(59 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The assignment of the van der Waals modes is included (Table 1). 26 With the same value of DL = 0.84, the intensity distribution via S 1 b 1 x is well reproduced by the calculated Franck-Condon factors. In particular, the intensity maxima for n = 2 and 6 and the minimum at n = 4 are nicely recovered by the simulations.…”

Section: Mati Spectramentioning

confidence: 58%

Mass analyzed threshold ionization spectra of phenol⋯Ar₂: ionization energy and cation intermolecular vibrational frequencies

Armentano

Tong

Riese

et al. 2011

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The phenol + Á Á ÁAr 2 complex has been characterized in a supersonic jet by mass analyzed threshold ionization (MATI) spectroscopy via different intermediate intermolecular vibrational states of the first electronically excited state (S 1 ). From the spectra recorded via the S 1 0 0 origin and the S 1 b x intermolecular vibrational state, the ionization energy (IE) has been determined as 68 288 AE 5 cm À1 , displaying a red shift of 340 cm À1 from the IE of the phenol + monomer. Well-resolved, nearly harmonic vibrational progressions with a fundamental frequency of 10 cm À1 have been observed in the ion ground state (D 0 ) and assigned to the symmetric van der Waals (vdW) bending mode, b x , along the x axis containing the C-O bond. MATI spectra recorded via the S 1 state involving other higher-lying intermolecular vibrational states (s 1 s , b 3 x , s 1 s b 1 x , s 1 s b 2 x ) are characterized by unresolved broad structures.

show abstract

Section: Mati Spectramentioning

confidence: 58%

Mass analyzed threshold ionization spectra of phenol⋯Ar₂: ionization energy and cation intermolecular vibrational frequencies

Armentano

Tong

Riese

et al. 2011

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The vibrational temperature and the known calculated and experimental anion and neutral vibrational frequencies were used as inputs into the PESCAL program by Ervin and co-workers. [44][45][46] This program uses the recursion relation method of Hutchisson 47 to calculate the FC factors and output a simulated photoelectron spectrum. Figure 1 compares the SEVI spectrum with the stick FC simulation of the X 2 Σ + r X 1 Σ + transition.…”

Section: Discussionmentioning

confidence: 99%

Anion Photoelectron Spectroscopy of C₃N⁻ and C₅N⁻

et al. 2009

View full text Add to dashboard Cite

Anion photoelectron spectroscopy of C 3 N -and C 5 N -is performed using slow electron velocity-map imaging (SEVI) and field-free time-of-flight (TOF), respectively. The SEVI spectrum exhibits well-resolved vibrational transitions from the linear C 3 N -ground state to the corresponding C 3 N ground state. The TOF spectrum comprises transitions arising from the linear C 5 N -ground state to the corresponding neutral ground and excited states. This study yields the adiabatic electron affinities of C 3 N and C 5 N to be 4.305 ( 0.001 and 4.45 ( 0.03 eV, respectively, and a term value of 560 ( 120 cm -1 for the Ã 2 Π state of C 5 N. Vibrational frequencies for the degenerate cis and trans bending modes of C 3 N -are also extracted.

show abstract

“…The FC principle evolved out of the theory by Franck to estimate vibrational electronic intensities for transitions in diatomic molecules. 23,45,46 Condon soon developed an expansion of this idea with a way to calculate probability amplitudes for electronic vibrational transitions, given by the Condon overlap integral in Eq. (1).…”

Section: Theoretical and Computational Methodsmentioning

confidence: 99%

Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis

Theisen

Huang

Fleetham

et al. 2015

The Journal of Chemical Physics

View full text Add to dashboard Cite

Articles you may be interested inGround and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis The electronic structure of eight zinc-centered porphyrin macrocyclic molecules are investigated using density functional theory for ground-state properties, time-dependent density functional theory (TDDFT) for excited states, and Franck-Condon (FC) analysis for further characterization of the UV-vis spectrum. Symmetry breaking was utilized to find the lowest energy of the excited states for many states in the spectra. To confirm the theoretical modeling, the spectroscopic result from zinc phthalocyanine (ZnPc) is used to compare to the TDDFT and FC result. After confirmation of the modeling, five more planar molecules are investigated: zinc tetrabenzoporphyrin (ZnTBP), zinc tetrabenzomonoazaporphyrin (ZnTBMAP), zinc tetrabenzocisdiazaporphyrin (ZnTBcisDAP), zinc tetrabenzotransdiazaporphyrin (ZnTBtransDAP), and zinc tetrabenzotriazaporphyrin (ZnTBTrAP). The two latter molecules are then compared to their phenylated sister molecules: zinc monophenyltetrabenzotriazaporphyrin (ZnMPTBTrAP) and zinc diphenyltetrabenzotransdiazaporphyrin (ZnDPTBtransDAP). The spectroscopic results from the synthesis of ZnMPTBTrAP and ZnDPTBtransDAP are then compared to their theoretical models and nonphenylated pairs. While the Franck-Condon results were not as illuminating for every B-band, the Q-band results were successful in all eight molecules, with a considerable amount of spectral analysis in the range of interest between 300 and 750 nm. The π-π * transitions are evident in the results for all of the Q bands, while satellite vibrations are also visible in the spectra. In particular, this investigation finds that, while ZnPc has a D 4h symmetry at ground state, a C 4v symmetry is predicted in the excited-state Q band region. The theoretical results for ZnPc found an excitation energy at the Q-band 0-0 transition of 1.88 eV in vacuum, which is in remarkable agreement with published gas-phase spectroscopy, as well as our own results of ZnPc in solution with Tetrahydrofuran that are provided in this paper. C 2015 AIP Publishing LLC. [http://dx

show abstract

Band Spectra Intensities for Symmetrical Diatomic Molecules

Cited by 232 publications

References 9 publications

Mass analyzed threshold ionization spectra of phenol⋯Ar₂: ionization energy and cation intermolecular vibrational frequencies

Mass analyzed threshold ionization spectra of phenol⋯Ar₂: ionization energy and cation intermolecular vibrational frequencies

Anion Photoelectron Spectroscopy of C₃N⁻ and C₅N⁻

Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis

Contact Info

Product

Resources

About

Band Spectra Intensities for Symmetrical Diatomic Molecules

Cited by 232 publications

References 9 publications

Mass analyzed threshold ionization spectra of phenol⋯Ar2: ionization energy and cation intermolecular vibrational frequencies

Mass analyzed threshold ionization spectra of phenol⋯Ar2: ionization energy and cation intermolecular vibrational frequencies

Anion Photoelectron Spectroscopy of C3N− and C5N−

Ground and excited states of zinc phthalocyanine, zinc tetrabenzoporphyrin, and azaporphyrin analogs using DFT and TDDFT with Franck-Condon analysis

Contact Info

Product

Resources

About

Mass analyzed threshold ionization spectra of phenol⋯Ar₂: ionization energy and cation intermolecular vibrational frequencies

Mass analyzed threshold ionization spectra of phenol⋯Ar₂: ionization energy and cation intermolecular vibrational frequencies

Anion Photoelectron Spectroscopy of C₃N⁻ and C₅N⁻