Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches

Details Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches

Mar 2012

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2012njph...14c5004t&link_type=abstract

New Journal of Physics, Volume 14, Issue 3, pp. 035004 (2012).

Physics

Scientific paper

Characteristic features of the positron-binding structure of some carbonyl and aldehyde species such as formaldehyde, acetaldehyde, acetone and propionaldehyde are discussed with the configuration interaction scheme of multi-component molecular orbital (MC_MO) calculations. This method can take the electron-positron correlation contribution into account through single electronic-single positronic excitation configurations. Our vertical positron affinity (PA) values of acetaldehyde and acetone with electronic 6-31 + +G(2df,2pd) and positronic [15s15p3d2f1g] basis sets are as 52 and 92 meV, which can be compared to the recent experimental values of 90 and 173 meV by Danielson et al (2010 Phys. Rev. Lett. 104 233201). For formaldehyde we have also found that the PA values are enhanced by including the local C= \!\! =O vibrational contribution from the vertical PA value of 15 meV to 17, 21 and 25 meV after averaging over the zeroth, first and second vibrational states, respectively, due to the anharmonicity of the potential.

Affiliated with

Also associated with

No associations

Rating

Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Bound states of positron with simple carbonyl and aldehyde species with configuration interaction multi-component molecular orbital and local vibrational approaches will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1057915