A coupled cluster calculation of the quadrupole polarizability of CO

A coupled cluster calculation of the quadrupole polarizability of CO

The quadrupole moment (θzz) and quadrupole polarizability C tensor are calculated for the ground state of carbon monoxide. The results are based on finite-field energies computed using the coupled-cluster double excitation model (commonly known as CCD), corrected by fourth-order contributions from s...

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Veröffentlicht in:The Journal of chemical physics 1990, Vol.92 (1), p.812-813
Hauptverfasser: MAROULIS, G, THAKKAR, A. J
Format: Artikel
Sprache:eng
Schlagworte:
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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Zusammenfassung:The quadrupole moment (θzz) and quadrupole polarizability C tensor are calculated for the ground state of carbon monoxide. The results are based on finite-field energies computed using the coupled-cluster double excitation model (commonly known as CCD), corrected by fourth-order contributions from single and triple excitations computed with CCD amplitudes. The final values are θzz=−1.50 ea20, Cxx,xx =25.98 e2a40E−1h, Czz,zz =47.01 e2a40E−1h and C̄=56.03 e2a40E−1h.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.458388