Rovibrational energies of the hydrocarboxyl radical from a RCCSD(T) study.

@article{Mladenovi2013RovibrationalEO,
  title={Rovibrational energies of the hydrocarboxyl radical from a RCCSD(T) study.},
  author={Mirjana Mladenovi{\'c}},
  journal={The journal of physical chemistry. A},
  year={2013},
  volume={117 32},
  pages={7224-35}
}
A RCCSD(T)/cc-pVQZ potential energy surface is constructed for the HOCO radical in the ground electronic state and used to compute rotation-vibration levels of HOCO and DOCO. Two numerical strategies are employed to study in detail the wave function properties. The importance of stretch-bend coupling, such as ν4/ν5 and ν3/ν4, for the internal dynamics is… CONTINUE READING