The Rydberg spectrum of ArH and KrH: calculation by R –matrix and generalized quantum defect theory

1997 ◽  
Vol 355 (1729) ◽  
pp. 1481-1506 ◽  
Author(s):  
Ch. Jungen ◽  
A. L. Roche ◽  
M. Arif
Keyword(s):  
Quantum Defect ◽  
R Matrix ◽  
Quantum Defect Theory

AB INITIO R-MATRIX/MULTI-CHANNEL QUANTUM DEFECT THEORY APPROACH TO STUDY MOLECULAR CORE EXCITATION AND IONIZATION: GSCF4R

2005 ◽  
Vol 04 (01) ◽  
pp. 35-47 ◽  
Author(s):  
MIYABI HIYAMA ◽  
NOBUHIRO KOSUGI
Keyword(s):  
Ab Initio ◽  
Quantum Defect ◽  
Theory Approach ◽  
Core Excitation ◽  
Close Coupling ◽  
R Matrix ◽  
Continuum States ◽  
Molecular Core ◽  
Quantum Defect Theory ◽  
Correlation Term

The ab initio program package named GSCF4R, which is based on the polyatomic R-matrix/MQDT (multi-channel quantum defect theory), has been developed using Gaussian type basis functions for the bound and continuum states to analyze the near edge feature of molecular inner shell excitations. The GSCF4R code is constructed by improvement and extension of the ordinal static exchange (STEX) approach. The R-matrix approach used in GSCF4R is beyond multi-channel multi-reference extensions of STEX, since it is based on the close coupling method augmented with the correlation term solved in the inner part of the R-matrix sphere. Simplification of the input data in GSCF4R has demonstrated that the R-matrix/MQDT method could be widely used in analysis of the molecular inner shell excitation and ionization. The quantum defects of the Rydberg states converging to the lowest valence ionized state NO +(1∑+) and the lowest N1 s ionized state N ⋆ O +(3Π) have been calculated.

Quantum defect theory of dipole-mixed Rydberg states in CaF

2001 ◽  
Vol 79 (2-3) ◽  
pp. 287-298 ◽  
Author(s):  
Ch. Jungen ◽  
A L Roche
Keyword(s):  
Preceding Paper ◽  
Chem Phys ◽  
Quantum Defect ◽  
Quadrupole Moments ◽  
R Matrix ◽  
Fitting Procedure ◽  
Quantum Numbers ◽  
Effective Principal ◽  
Vibration Rotation ◽  
Quantum Defect Theory

491 rovibronic levels of electronically highly excited CaF have been analyzed using multichannel quantum defect theory (MQDT). These levels, observed in the experiments described in the preceding paper, correspond to effective principal quantum numbers ν [Formula: see text] 12–18, partial wave components l = 0–3, and vibration–rotation quantum numbers ν = 1 and N = 0–14. A set of nondiagonal quantum defect matrices has been extracted from the experimental data by means of a global least-squares-fitting procedure, and is found to agree reasonably well with the theoretical quantum defect matrices calculated previously by Arif et al. J. Chem. Phys. 106, 4102 (1997) where the variational R-matrix method was used. The MQDT analysis accounts for rotational–electronic nonadiabatic decoupling of the Rydberg electron from the rotating dipolar core as well as for strong l-mixing induced by the latter. The quantum defects determined for l = 3 yield approximate values for the core dipole and quadrupole moments. PACS Nos.: 33.10Lb, 34.50Gb, 34.60+z

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