High-levelab initiocalculations on HGeCl and the equilibrium geometry of the Ã1A″ state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl

2009 ◽  
pp. NA-NA ◽  
Author(s):  
Daniel K. W. Mok ◽  
Foo-Tim Chau ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Emission Spectra ◽  
Equilibrium Geometry ◽  
Franck Condon ◽  
Vibronic Level

scholarly journals Franck–Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity

2004 ◽  
Vol 120 (3) ◽  
pp. 1292-1305 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
Foo-tim Chau ◽  
John M. Dyke
Keyword(s):  
Emission Spectra ◽  
Franck Condon ◽  
Vibronic Level

scholarly journals Ab initiocalculations on SnCl2 and Franck-Condon factor simulations of its ã-X̃ and B̃-X̃ absorption and single-vibronic-level emission spectra

2007 ◽  
Vol 127 (2) ◽  
pp. 024308 ◽  
Author(s):  
Edmond P. F. Lee ◽  
John M. Dyke ◽  
Daniel K. W. Mok ◽  
Wan-ki Chow ◽  
Foo-tim Chau
Keyword(s):  
Emission Spectra ◽  
Condon Factor ◽  
Franck Condon ◽  
Vibronic Level

THEORETICAL TRANSITION PROBABILITIES FOR THE $\tilde{A}^{2}A_{1} -\tilde{X}^{2}B_{1}$ SYSTEM OF H2O+ AND D2O+ AND RELATED FRANCK–CONDON FACTORS BASED ON GLOBAL POTENTIAL ENERGY SURFACES

2005 ◽  
Vol 04 (01) ◽  
pp. 225-245 ◽  
Author(s):  
IKUO TOKUE ◽  
KATSUYOSHI YAMASAKI ◽  
SATOSHI MINAMINO ◽  
SHINKOH NANBU
Keyword(s):  
Potential Energy ◽  
Photoelectron Spectroscopy ◽  
Potential Energy Surfaces ◽  
Least Squares Method ◽  
Transition Probabilities ◽  
Three Dimensional ◽  
Equilibrium Geometry ◽  
Condon Factors ◽  
Energy Surfaces ◽  
Franck Condon

To elucidate the ionization dynamics, in particular the vibrational distribution, of H 2 O +(Ã) produced by photoionization and the Penning ionization of H 2 O and D 2 O with He *(2 3S) atoms, Franck–Condon factors (FCFs) were given for the [Formula: see text] ionization, and the transition probabilities were presented for the [Formula: see text] emission. The FCFs were obtained by quantum vibrational calculations using the three-dimensional potential energy surfaces (PESs) of [Formula: see text] and [Formula: see text] electronic states. The global PESs were determined by the multi-reference configuration interaction calculations with the Davidson correction and the interpolant moving least squares method combined with the Shepard interpolation. The obtained FCFs exhibit that the [Formula: see text] state primarily populates the vibrational ground state, as its equilibrium geometry is almost equal to that of [Formula: see text], while the bending mode (ν2) is strongly enhanced for the H 2 O +(Ã) state; the maximums in the population of H 2 O + and D 2 O + are approximately v2 = 11–12 and 15–17, respectively. These results are consistent with the distributions observed by photoelectron spectroscopy. Transition probabilities for the [Formula: see text] system of H 2 O + and D 2 O + show that the bending progressions consist primarily of the [Formula: see text] emission, with combination bands from the (1, v′2 = 4–8, 0) level being next most important.

scholarly journals Simulation of the single-vibronic-level emission spectra of HAsO and DAsO

2016 ◽  
Vol 144 (18) ◽  
pp. 184303 ◽  
Author(s):  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Emission Spectra ◽  
Vibronic Level

scholarly journals Theoretical Investigations of Photoionization Efficiency of Naphthalene

2019 ◽  
Author(s):  
Chih-Hao Chin ◽  
Tong Zhu ◽  
John ZH Zhang
Keyword(s):  
Electronic Transition ◽  
Density Functional ◽  
Molecular Beam ◽  
Density Functional Theory Calculations ◽  
Harmonic Oscillators ◽  
Equilibrium Geometry ◽  
Complete Active Space ◽  
Adiabatic Representation ◽  
Condon Factors ◽  
Franck Condon

The equilibrium geometry and 48 vibrational normal-mode frequencies of the neutral and cationic ground state and the cationic first excited states of naphthalene isomers were calculated and characterized in the adiabatic representation by using the complete active space self-consistent field (CASSCF) and second order perturbation theory (CASPT2). Photoionization-efficiency (PIE) spectrum of molecular beam conditions in energy range 8 - 11 eV were determined by Kaiser et al. and they were analyzed using time-dependent density functional theory calculations (TDDFT). CASSCF calculations and PIE spectra simulations by one-photon excitation equations were used to optimize the cationic excited (D1) and neutral ground (S0) state structures of naphthalene isomers. The photoionization-efficiency curve was attributed to the S0  D1 electronic transition in naphthalene, and a curve origin was used at 8.14 eV. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. The displaced harmonic oscillator approximation and Franck-Condon approximation were used to simulate the PIE curve of the D1  S0 transition of naphthalene, and the main vibronic transitions were assigned for the ππ* state. It shows that the vibronic structures were dominated by one of the xxx active totally symmetric modes, with v8 being the most crucial. This indicates that the electronic transition of the D1 state calculated in the adiabatic representation effectively includes a contribution from the adiabatic vibronic coupling through Franck-Condon factors perturbed by harmonic oscillators. The present method can adequately reproduce experimental PIE curve in the molecular beam condition.

scholarly journals A mechanochromic donor-acceptor torsional spring

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Maximilian Raisch ◽  
Wafa Maftuhin ◽  
Michael Walter ◽  
Michael Sommer
Keyword(s):  
Emission Spectra ◽  
Covalent Bond ◽  
Polymeric Materials ◽  
Equilibrium Geometry ◽  
Stress Release ◽  
Absorption And Emission ◽  
Uniaxial Elongation ◽  
Torsional Spring ◽  
Bond Scission ◽  
Donor Acceptor

AbstractMechanochromic polymers are intriguing materials that allow to sense force of specimens under load. Most mechanochromic systems rely on covalent bond scission and hence are two-state systems with optically distinct “on” and “off” states where correlating force with wavelength is usually not possible. Translating force of different magnitude with gradually different wavelength of absorption or emission would open up new possibilities to map and understand force distributions in polymeric materials. Here, we present a mechanochromic donor-acceptor (DA) torsional spring that undergoes force-induced planarization during uniaxial elongation leading to red-shifted absorption and emission spectra. The DA spring is based on ortho-substituted diketopyrrolopyrrole (o-DPP). Covalent incorporation of o-DPP into a rigid yet ductile polyphenylene matrix allows to transduce sufficiently large stress to the DA spring. The mechanically induced deflection from equilibrium geometry of the DA spring is theoretically predicted, in agreement with experiments, and is fully reversible upon stress release.

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