GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS-Reference-Cited by-同舟云学术

GEOMETRIES AND ENERGY SEPARATIONS OF ELECTRONIC STATES OF In3N, InN3, AND THEIR IONS

Published:2008-08 Issue:04 Volume:07 Page:751-765
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

CAO ZHIJI¹,BALASUBRAMANIAN KRISHNAN¹²³

Affiliation:

1. Department of Mathematics and Computer Science, California State University, East Bay, Hayward, CA, USA

2. Chemistry and Material Science Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA

3. Glenn T Seaborg Center, Lawrence Berkeley Laboratory, University of California, Berkeley, CA 94720, USA

Abstract

Spectroscopic properties of the low-lying electronic states of In 3 N , InN 3, and their ions are computed by the complete active-space self-consistent field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) calculations. Our results predict that the spectra of In 3 N / InN 3 are substantially different from those of Ga 3 As / GaAs 3 and Al 3 P / AlP 3 tetramers. The ground state of In 3 N is a closed-shell 1 A ′1 state with a planar D 3h symmetry, whereas the ground state of InN 3 is a 1Σ+ state of linear In – N – N – N structure. The equilibrium geometries, vibrational frequencies, atomization energies, adiabatic ionization potentials, electron affinities, and other properties are discussed.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633608004106

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