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 >

Chemistry in one dimension

Author:
Loos, Pierre-Francois  Ball, Caleb J.  Gill, Peter M. W.  


Journal:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS


Issue Date:
2015


Abstract(summary):

We report benchmark results for one-dimensional (1D) atomic and molecular systems interacting via the Coulomb operator vertical bar x vertical bar(-1). Using various wavefunction-type approaches, such as Hartree-Fock theory, second-and third-order Moller-Plesset perturbation theory and explicitly correlated calculations, we study the ground state of atoms with up to ten electrons as well as small diatomic and triatomic molecules containing up to two electrons. A detailed analysis of the 1D helium-like ions is given and the expression of the high-density correlation energy is reported. We report the total energies, ionization energies, electron affinities and other physical properties of the many-electron 1D atoms and, using these results, we construct the 1D analog of Mendeleev's periodic table. We find that the 1D periodic table contains only two groups: the alkali metals and the noble gases. We also calculate the dissociation curves of several 1D diatomics and study the chemical bond in H-2(+), HeH2+, He-2(3+), H-2, HeH+ and He-2(2+). We find that, unlike their 3D counterparts, 1D molecules are primarily bound by one-electron bonds. Finally, we study the chemistry of H-3(+) and we discuss the stability of the 1D polymer resulting from an infinite chain of hydrogen atoms.


Page:
3196---3206


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