Molecular properties of selected diatomic molecules of astrophysical interest

Details Molecular properties of selected diatomic molecules of astrophysical interest Molecular properties of selected diatomic molecules of astrophysical interest

Nov 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003epjd...27..109m&link_type=abstract

The European Physical Journal D, Volume 27, Issue 2, pp. 109-113 (2003).

Astronomy and Astrophysics

Astrophysics

4

Density-Functional Theory, Ionization Potentials, Electron Affinities, Molecular Core Binding Energy, Interatomic Distances And Angles, Bond Strengths, Dissociation Energies

Scientific paper

Molecular properties such as bond length, dipole moment, harmonic frequency, IR intensity, atomization energy, electron affinity and ionization potential of the selected diatomic molecules of astrophysical interest have been studied using hybrid density functional HF/DF B3LYP method. The consistency and convergence of the results have been tested with four basis sets from 6-311 + + G (2df, 2pd) to aug-cc-pVTZ with improved size and quality. Most of the results for dipole moment, harmonic frequency, IR intensity, electron affinity and ionization potential are new. The reported results agree well with theoretical and experimental data wherever available.

Affiliated with

Also associated with

No associations

Rating

Molecular properties of selected diatomic molecules of astrophysical interest 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 Molecular properties of selected diatomic molecules of astrophysical interest, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular properties of selected diatomic molecules of astrophysical interest will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1088151