Ab initio and quantum-defect calculations for the Rydberg states of ArH

Adam Kirrander, M S Child, A V Stolyarov

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

Potential energy curves were evaluated for the ground and thirteen low-lying excited electronic states of the ArH molecule over a wide range of internuclear distances by the multi-reference averaged quadratic coupled cluster method. The ab initio energy differences and transition dipole moments were used to estimate Einstein emission coefficients, absorption oscillator strengths and radiative lifetimes. Diagonal and off-diagonal quantum defects, as functions of internuclear distance, were extracted from ab initio potentials of the lowest Rydberg states of the neutral ArH molecule by taking account of configuration interaction between Rydberg series converging to the ground and two electronic excited states of the ArH+ cation. The derived quantum-defect functions were used to generate manifolds of higher excited Rydberg states. The agreement between experimental and calculated energies and radiative transition probabilities was found to be as good as or better than that obtained by earlier calculations.

Original languageEnglish
Pages (from-to)247-255
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume8
Issue number2
DOIs
Publication statusPublished - 14 Jan 2006

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