Ab Initio MRD-CI Study of the Spectrum of the TeO Molecule Employing Relativistic Effective Core Potentials
Author:
Affiliation:
1. Fachbereich C-Mathematik und Naturwissenschaften, Bergische Universität Wuppertal, Gaussstr. 20, D-42119 Wuppertal, Germany
2. Computer Centre, Bijni Complex, North-Eastern Hill University, Shillong-793003, Meghalaya, India
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp052400k
Reference24 articles.
1. Abinitioeffective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons
2. Ab initio effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms
3. Improved ab initio effective core potentials for molecular calculations
4. AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions
5. Molecular spinors from the quasi-relativistic pseudopotential approach
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