Assignments of visible absorption of s-tetrazine vapor

Innes, K. K.; Franks, L.A.; Merer, A. J.; Vemulapalli, G. K.; Cassen, T.; Lowry, John Allen

doi:10.1016/0022-2852(77)90305-8

Cited by 37 publications

(6 citation statements)

References 22 publications

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“…In our work, we account for vibrational motions explicitly by including their exact quantum mechanical probability distribution functions for specific vibrational eigenstates. Structural parameters as well as normal mode vibrational frequencies have been published for tetrazine in the S 0 electronic state. , However, the full set of normal mode coordinates are not readily available . A consistent set of data was therefore obtained from an ab initio calculation of s -tetrazine in the S 0 electronic state.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Diffraction Signals of Aligned Molecules in the Gas Phase: Tetrazine in Intense Laser Fields

2003

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We performed a theoretical study of the electron diffraction patterns that arise from aligning a molecule, s-tetrazine (C2N4H2), in a high intensity laser field using the Friedrich−Herschbach approach. The molecule is modeled using geometries and zero-point vibrations from a coupled-cluster level ab initio calculation. The alignment is achieved by a circularly polarized, quasicontinuous high-intensity laser pulse that intersects the molecular sample at selected geometries. The molecular ensemble is taken to be at a rotational temperature of 5 K. We find that even at 1 TW/cm2 there is a very noticeable effect on the diffraction pattern stemming from the alignment. Moreover, using different laser geometries, it is possible to observe different diffraction patterns corresponding to specific projections of the molecular geometry onto the Fourier plane of the detector, making the laser a kind of “optical goniometer.” Predictably, higher alignment laser intensities lead to narrower orientational distributions, which in turn provide for diffraction patterns with larger modulation depths. We find, however, that for small diffraction angles (s ≤ 15 Å-1) the effect appears to saturate at an alignment laser intensity of about 4 TW/cm2. This suggests that there is a window of opportunity where alignment is very beneficial for extracting information from gas-phase diffraction patterns and where detrimental multiphoton processes do not yet compromise the interpretation of the molecular structure.

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Section: Theoretical Methodsmentioning

confidence: 99%

Diffraction Signals of Aligned Molecules in the Gas Phase: Tetrazine in Intense Laser Fields

2003

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“…3,6,9 This mode belongs to the b 3g irreducible representation and the vibronic transition 6b 0 2 has been assigned to a strong feature in the absorption spectrum at ⌬ϭϩ784 cm Ϫ1 . The anomalously large intensity was initially attributed to Fermi resonance between 6b 2 and 6a 1 , 3 which is apparently confirmed by irregularities of the 6a n progession in absorption.…”

Section: The S 1 Statementioning

confidence: 99%

“…Analyses of absorption and emission spectra have provided a wealth of information on the structure and properties of the S 1 state; there is a decided contraction of the N-C-N angle relative to the ground state, and a number of its vibrational frequencies have been assigned. 3,5 Perhaps most interesting is the unusually large force constant reduction and strong positive anharmonicity for the in-plane b 3g N-C-N bending mode, 3,6 features that have been ascribed to a strong vibronic interaction ͑second-order Jahn-Teller effect 8 ͒ that mixes S 1 with a higher-lying 1 A u state. 9 Despite the attention that has been devoted to S 1 s-tetrazine, several questions remain.…”

Section: Introductionmentioning

confidence: 97%

The first excited singlet state of s-tetrazine: A theoretical analysis of some outstanding questions

Stanton

Gauß

1996

The Journal of Chemical Physics

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“…[3][4][5][6][7][8][9] In contrast to the spectroscopy, a consensus has not been reached on the photochemistry of ST, as far as the dissociation mechanism is concerned. 3 Since an extensive review of the controversy over the suggested dissociation mechanism has been 3 given in a recent publication by Scheiner and Schaefer (SS), we will only emphasize a few important points.…”

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confidence: 99%