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Chang, Jia‐Lin; Huang, Shih‐Yu; Chen, Chiing‐Chang; Yang, Tingting; Hsiao, Chien-Cheng; Lu, Hsiu-Yuan; Lee, Cheng-Luen

doi:10.1016/j.cplett.2009.12.078

Cited by 11 publications

(6 citation statements)

References 26 publications

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“…The spectrum, seen in Fig. 6(c), is again in excellent agreement with previous theoretical work 19 and the available experimental data. 9,10 The energy spacing of ∼460 cm −1 between the first intense peaks comes from the periodic revival at 72 fs seen in Fig.…”

Section: B Photoelectron Spectra and Time-dependent Populationssupporting

confidence: 89%

“…46 Note that we did not optimize the stationary points of the PES but, extracted them from the interpolation performed after the computation of the 3D PES used for the wave packet propagation. In general, there is a very good agreement between all values (few pm in bond length or degrees in OSO angle), indicating that the various methods employed, e.g., MRCI (our work), CASPT2 (Li et al 17 ), coupled-cluster singles, doubles and perturbative triples (CCSD(T)) with either 6-311+G (2d,p) primitive basis set (Zhang et al 47 ), or aug-cc-pVTZ primitive basis (Chang et al 19 ) and CASSCF with MCQDPT2 from Paper I are all consistent. In addition, the vertical and adiabatic ionization energies of the different states and the minimum energy of the conical intersection between 2 A 1 and 2 B 2 have been reported in Table II.…”

Section: A Potential Energy Surfaces and Diabatizationmentioning

confidence: 72%

“…In spite of not handling the CI of the system, they obtained very good agreement between their results and the experimental ones. 10 The second work, carried out by Chang et al, 19 addressed the issue of theB state of the spectrum. It has been obtained from the calculation of the Franck-Condon factors in a harmonic approximation, in- .…”

Section: B Photoelectron Spectra and Time-dependent Populationsmentioning

confidence: 99%

“…19 and results from a bending progression of two different series of symmetric stretching. We now turn to the last band of the spectrum at low energy, i.e.,Ã, which was never discussed before.…”

Section: B Photoelectron Spectra and Time-dependent Populationsmentioning

confidence: 99%

“…This new assignment has been then confirmed by many other ab initio studies. 12,18,19 Note that, while a cut along the bending mode of the molecule in C 2v symmetry was computed in Ref. 17, revealing the presence of a symmetry-allowed con-ical intersection (CI) between the 1 2 A 1 and the 1 2 B 2 states, it was not addressed in that work nor in any other subsequent ones.…”

Section: Introductionmentioning

confidence: 96%

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Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

Lévêque

Köppel

Taïeb

2014

The Journal of Chemical Physics

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We present an ab initio quantum study of the photoelectron spectra of sulfur dioxide, based on wavepacket propagations on manifolds of ionic, and excited/Rydberg states. We obtain excellent agreement for two different cases. First, the one photon ionization case where we can reproduce all details of the experimental spectrum and demonstrate the influence of the conical intersection between two of the ionic states. Then the multiphoton ionization regime, in which the dynamics of the wave packet on the two lowest singlet states is directly mapped in the spectra via a pump-probe scheme, as proposed in the experimental companion paper [I. Wilkinson et al., J. Chem. Phys. 140, 204301 (2014)].

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Section: B Photoelectron Spectra and Time-dependent Populationssupporting

confidence: 89%

Section: A Potential Energy Surfaces and Diabatizationmentioning

confidence: 72%

Section: B Photoelectron Spectra and Time-dependent Populationsmentioning

confidence: 99%

Section: B Photoelectron Spectra and Time-dependent Populationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

See 3 more Smart Citations

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

Lévêque

Köppel

Taïeb

2014

The Journal of Chemical Physics

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A CAS study on S‐loss and O‐loss dissociation mechanisms of the SO₂⁺ ion in the C, D, and E states

Meng

Huang

2010

J Comput Chem

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In the present work, we mainly study dissociation of the C (2) B(1) , D(2) A(1) , and E(2) B(2) states of the SO(2) (+) ion using the complete active-space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods. We first performed CASPT2 potential energy curve (PEC) calculations for S- and O-loss dissociation from the X, A, B, C, D, and E primarily ionization states and many quartet states. For studying S-loss predissociation of the C, D, and E states by the quartet states to the first, second, and third S-loss dissociation limits, the CASSCF minimum energy crossing point (MECP) calculations for the doublet/quartet state pairs were performed, and then the CASPT2 energies and CASSCF spin-orbit couplings were calculated at the MECPs. Our calculations predict eight S-loss predissociation processes (via MECPs and transition states) for the C, D, and E states and the energetics for these processes are reported. This study indicates that the C and D states can adiabatically dissociate to the first O-loss dissociation limit. Our calculations (PEC and MECP) predict a predissociation process for the E state to the first O-loss limit. Our calculations also predict that the E(2) B(2) state could dissociate to the first S- and O-loss limits via the A(2) B(2) ← E(2) B(2) transition. On the basis of the 13 predicted processes, we discussed the S- and O-loss dissociation mechanisms of the C, D, and E states proposed in the previous experimental studies.

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An analytical approach for computing Franck‐Condon integrals of harmonic oscillators with arbitrary dimensions

Chang¹,

Huang²,

Chen³

et al. 2012

J Comput Chem

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We have developed an analytical approach for computing Franck-Condon integrals (FCIs) of harmonic oscillators (HOs) with arbitrary dimensions in which the mode-mixing Duschinsky effect is taken into account. A general formula of FCIs of HOs was obtained and was applied to study the photoelectron spectroscopy of vinyl alcohol and ovalene (C(32)H(14)). The equilibrium geometries, harmonic vibrational frequencies and normal modes of vinyl alcohol, ovalene, and their cations were computed at the B3LYP/aug-cc-pVTZ or the B3LYP/6-31G(d) level, from which Franck-Condon factors were calculated and photoelectron spectra were simulated. The adiabatic ionization energies of vinyl alcohol were also computed by extrapolating the CCSD(T) energies to the complete basis set limit with aug-cc-pVXZ (X = D, T, Q, 5). The simulated photoelectron spectra of both vinyl alcohol and ovalene are in agreement with the experiments. The computed adiabatic ionization energies of syn- and anti-vinyl alcohol are in consistent with the experiment within 0.008 eV and 0.014 eV, respectively. We show, for the first time, that the analytical approach of computing FCIs is also efficient and promising for the studies of vibronic spectra of macrosystems.

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Theoretical calculations of C2 excited states of SO2+

Cited by 11 publications

References 26 publications

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

A CAS study on S‐loss and O‐loss dissociation mechanisms of the SO₂⁺ ion in the C, D, and E states

An analytical approach for computing Franck‐Condon integrals of harmonic oscillators with arbitrary dimensions

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Theoretical calculations of C2 excited states of SO2+

Cited by 11 publications

References 26 publications

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

A CAS study on S‐loss and O‐loss dissociation mechanisms of the SO2+ ion in the C, D, and E states

An analytical approach for computing Franck‐Condon integrals of harmonic oscillators with arbitrary dimensions

Contact Info

Product

Resources

About

A CAS study on S‐loss and O‐loss dissociation mechanisms of the SO₂⁺ ion in the C, D, and E states