%0 Journal Article %1 publ8735934 %A Senekowitsch, J. %A Rosmus, P. %A Werner, H. J. %A Larsson, M. %D 1986 %J Zeitschrift fur Naturforsch. - Sect. A J. Phys. Sci. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 5 %P 719–723 %R 10.1515/zna-1986-0504 %T MCSCF-CI Calculations of Radiative Transition Probabilities of PH and PD %U http://dx.doi.org/10.1515/zna-1986-0504 %V 41 %X Potential energy, dipole moment, and electronic transition moment functions for the A3Π and X3 Σ− states of PH have been calculated from highly correlated electronic wavefunctions. The electric dipole moments in the vibrational ground state of PH are calculated to be 0.637 Debye (A3Π) and 0.403 Debye (X3 Σ−). The predicted rates of spontaneous emission between low lying vibrational states of the X state lie in the range of 46 to 109 sec−1(PH) and 12 to 30 sec−1 (PD) The calculated radiative lifetime of the υ′ = 0 level in the A3Π state of 400 ns is lower by about 10 percent than the most recent experimental value. The classical intersection of the 5ά− and the A3Π state has been calculated to lie between υ′ = 2 and 3 with an expected uncertainty of about 500 cm− 1, whereas the onset of the rotationally dependent predissociation lies at υ′ = 0, J′ = 11. © 1986, Walter de Gruyter. All rights reserved.

@article{publ8735934, abstract = {Potential energy, dipole moment, and electronic transition moment functions for the A3Π and X3 Σ− states of PH have been calculated from highly correlated electronic wavefunctions. The electric dipole moments in the vibrational ground state of PH are calculated to be 0.637 Debye (A3Π) and 0.403 Debye (X3 Σ−). The predicted rates of spontaneous emission between low lying vibrational states of the X state lie in the range of 46 to 109 sec−1(PH) and 12 to 30 sec−1 (PD) The calculated radiative lifetime of the υ′ = 0 level in the A3Π state of 400 ns is lower by about 10 percent than the most recent experimental value. The classical intersection of the 5ά− and the A3Π state has been calculated to lie between υ′ = 2 and 3 with an expected uncertainty of about 500 cm− 1, whereas the onset of the rotationally dependent predissociation lies at υ′ = 0, J′ = 11. {\textcopyright} 1986, Walter de Gruyter. All rights reserved.}, added-at = {2019-03-01T15:49:38.000+0100}, author = {Senekowitsch, J. and Rosmus, P. and Werner, H. J. and Larsson, M.}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2c1c84abbabd76dfff8e5a939fb2d3183/theochem}, doi = {10.1515/zna-1986-0504}, interhash = {8bde43ad60fae72b768e25a2ee96b8e8}, intrahash = {c1c84abbabd76dfff8e5a939fb2d3183}, issn = {18657109}, journal = {Zeitschrift fur Naturforsch. - Sect. A J. Phys. Sci.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 5, pages = {719–723}, timestamp = {2019-03-01T14:49:38.000+0100}, title = {{MCSCF-CI Calculations of Radiative Transition Probabilities of PH and PD}}, url = {http://dx.doi.org/10.1515/zna-1986-0504}, volume = 41, year = 1986 }