Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
Creat membership Creat membership
Sign in

Forgot password?

Confirm
  • Forgot password?
    Sign Up
  • Confirm
    Sign In
Collection
For ¥0.57 per day, unlimited downloads CREATE MEMBERSHIP Download

toTop

If you have any feedback, Please follow the official account to submit feedback.

Turn on your phone and scan

home > search >

Theoretical Study of M+-RG(2): (M+ =3D Ca, Sr, Ba, and Ra; RG =3D He-Rn)

Author:
Andrejeva, Anna  Gardner, Adrian M.  Graneek, Jack B.  Breckenridge, W. H.  Wright, Timothy G.  


Journal:
JOURNAL OF PHYSICAL CHEMISTRY A


Issue Date:
2015


Abstract(summary):

Ab initio calculations were employed to investigate M+-RG2 species, where M+ =3D Ca, Sr, Ba, and Ra and RG =3D He-Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the MP2 level of theory, employing triple-zeta quality basis sets. The interaction energies for these complexes were calculated employing the RCCSD(T) level of theory with quadruple-zeta quality basis sets. Trends in binding energies, D-e, equilibrium bond lengths, R-e, and bond angles are discussed and rationalized by analyzing the electronic density. Mulliken, natural population, and atoms-in-molecules (AIM) population analyses are presented. It is found that some of these complexes involving the heavier group 2 metals are bent whereas others are linear, deviating from observations for the corresponding Be and Mg metal-containing complexes, which have all previously been found to be bent. The results are discussed in terms of orbital hybridization and the different types of interaction present in these species.


Page:
5995---6005


VIEW PDF

The preview is over

If you wish to continue, please create your membership or download this.

Create Membership

Similar Literature

Submit Feedback

This function is a member function, members do not limit the number of downloads