Threedimensional quantum mechanical calculations on the predissoziation of a three-atomic molecule under the influence of the Renner-Teller-coupling resulted in a complete and detailled picture of this process for the formyl radical HCO. The developed program package is suited for the study of related systems, e.g. H_2O and HNO. Comparison with experimental results revealed that only minor corrections are needed to account for the deviation of the maxima in the rotational distribution. The calculation considers the time-dependent development of two coupled wave packages representing the A (A'') state and the dynamics in fragmentation. Coupling is described by the difference potential of both electronic states. (WEN)SIGLEAvailable from TIB H...
We have developed a computational procedure, based on the variational method, for the calculation of...
A theoretical description of the dissociative recombination process for the HCO+ ion suggests that t...
International audienceThe variational approach detailed in the previous paper Paper I for the treatm...
It is commonly understood that the Renner-Teller effect can strongly influence the spectroscopy of m...
In this work the vibronic energy levels are calculated for the two lowest lying Renner-Teller (RT) c...
This work represents a combined study of the different vibronic couplings in the formyl and deuterat...
Author Institution: Department of Chemistry and Physics, Augusta State University; Department of Che...
Author Institution: University Chemical Laboratory, University of Cambridge; Department of Chemistry...
International audienceFor electronically degenerate states of linear tetra-atomic molecules, a new m...
To calculate the rovibronic energies of a triatomic molecule in an electronic state that is degenera...
We have developed a computational procedure, based on the variational method, for the calculation of...
We examine the excitation of carbon monoxide from its rovibrational ground state via collisions with...
The purpose of this investigation was to establish an excitation pathway which accessed high-lying, ...
First-principles treatments of quantum molecular reaction dynamics have reached the level of quantit...
A theoretical study of the vibrational structure of the math 2A′ ground and math 2A′ excited states ...
We have developed a computational procedure, based on the variational method, for the calculation of...
A theoretical description of the dissociative recombination process for the HCO+ ion suggests that t...
International audienceThe variational approach detailed in the previous paper Paper I for the treatm...
It is commonly understood that the Renner-Teller effect can strongly influence the spectroscopy of m...
In this work the vibronic energy levels are calculated for the two lowest lying Renner-Teller (RT) c...
This work represents a combined study of the different vibronic couplings in the formyl and deuterat...
Author Institution: Department of Chemistry and Physics, Augusta State University; Department of Che...
Author Institution: University Chemical Laboratory, University of Cambridge; Department of Chemistry...
International audienceFor electronically degenerate states of linear tetra-atomic molecules, a new m...
To calculate the rovibronic energies of a triatomic molecule in an electronic state that is degenera...
We have developed a computational procedure, based on the variational method, for the calculation of...
We examine the excitation of carbon monoxide from its rovibrational ground state via collisions with...
The purpose of this investigation was to establish an excitation pathway which accessed high-lying, ...
First-principles treatments of quantum molecular reaction dynamics have reached the level of quantit...
A theoretical study of the vibrational structure of the math 2A′ ground and math 2A′ excited states ...
We have developed a computational procedure, based on the variational method, for the calculation of...
A theoretical description of the dissociative recombination process for the HCO+ ion suggests that t...
International audienceThe variational approach detailed in the previous paper Paper I for the treatm...
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