Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon

Coupled cluster response calculations of two-photon transition probability rate constants for helium, neon and argon

The implementation of two-photon transition moments is described for the hierachy of coupled cluster models CCS, CC2 and CCSD and applications are reported for the two-photon transition probability rate constants for transitions from the ground state to the first excited 1Se state in helium and to t...

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Veröffentlicht in:The Journal of chemical physics 1998-05, Vol.108 (20), p.8355-8359
Hauptverfasser: Hättig, Christof, Christiansen, Ove, Jo/rgensen, Poul
Format: Artikel
Sprache:eng
Schlagworte:
Argon
Clusters
Helium
Neon
Photons
Rate constants
Transition probabilities
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Zusammenfassung:The implementation of two-photon transition moments is described for the hierachy of coupled cluster models CCS, CC2 and CCSD and applications are reported for the two-photon transition probability rate constants for transitions from the ground state to the first excited 1Se state in helium and to the lowest 1De and 1Se states in neon and argon. At the CCSD level the rate constant for the 1De transition in argon is in good agreement with the experimental rate constant and also with a recent MCSCF calculation.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.476262