scholarly journals Uncertainty assessment of Rydberg and doubly-excited molecular states ab initio calculations using Quantum Defect Theory scaling laws

2020 ◽  
Vol 1412 ◽  
pp. 132051
Author(s):  
M Telmini ◽  
Ch Jungen
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Scaling Laws ◽  
Uncertainty Assessment ◽  
Quantum Defect ◽  
Doubly Excited ◽  
Quantum Defect Theory

Multichannel quantum defect theory treatment of triplet gerade and ungerade d-symmetry levelsof H2 and its isotopomers

2001 ◽  
Vol 79 (2-3) ◽  
pp. 561-588 ◽  
Author(s):  
S C Ross ◽  
Ch. Jungen ◽  
A Matzkin
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Hydrogen Molecule ◽  
Quantum Defect ◽  
Companion Article ◽  
Quantum Defect Theory ◽  
Better Than

This work presents a systematic multichannel quantum defect theory (MQDT) analysis of the triplet d-symmetry levels of the hydrogen molecule. First, a new compilation of the best available experimental term values for these levels was prepared. Second, R-dependent quantum defect matrices for the 3Πu, 3Πg, and 3Δg states of H2 were obtained from ab initio potential-energy curves and used in an ab initio MQDT calculation of all known triplet d-symmetry rovibronic levels of H2, HD, and D2. For a few of these levels previous ab initio calculations have been reported. The agreement currently obtained is generally significantly better than that in previous work. Finally, the quantum defect matrices are used to calculate the electronic transition moments 3Πu [Formula: see text] 3Πg, 3Δg as functions of energy and internuclear distance, R, for application in a companion article. PACS Nos: 31.15Ar, 33.20Wr, 34.10+x, 34.80Kw

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.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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