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

2006 ◽  
Vol 8 (2) ◽  
pp. 247-255 ◽  
Author(s):  
Adam Kirrander ◽  
Mark S. Child ◽  
Andrey V. Stolyarov
Keyword(s):  
Ab Initio ◽  
Rydberg States ◽  
Quantum Defect

scholarly journals Theoretical study on the Rydberg states of NeH: Ab initio quantum defect and complex coordinate calculations

1998 ◽  
Vol 108 (18) ◽  
pp. 7607-7615 ◽  
Author(s):  
Ioannis D. Petsalakis ◽  
Giannoula Theodorakopoulos ◽  
Yan Li ◽  
Gerhard Hirsch ◽  
Robert J. Buenker ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Rydberg States ◽  
Quantum Defect

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.

scholarly journals The 3s versus 3p Rydberg state photodissociation dynamics of the ethyl radical

2019 ◽  
Vol 21 (41) ◽  
pp. 23017-23025 ◽  
Author(s):  
Sonia Marggi Poullain ◽  
David V. Chicharro ◽  
Alexandre Zanchet ◽  
Luis Rubio-Lago ◽  
Alberto García-Vela ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Rydberg State ◽  
Rydberg States ◽  
Electronic Structure Calculations ◽  
Velocity Map Imaging ◽  
Ethyl Radical ◽  
Structure Calculations

Photodissociation dynamics of the ethyl radical from the 3s vs. 3p Rydberg states studied by velocity map imaging and ab initio electronic structure calculations.

The Stark effect in atomic Rydberg states through a quantum defect approach

2005 ◽  
Vol 102 (5) ◽  
pp. 956-960 ◽  
Author(s):  
J. M. Menéndez ◽  
I. Martín ◽  
A. M. Velasco
Keyword(s):  
Stark Effect ◽  
Rydberg States ◽  
Quantum Defect ◽  
Atomic Rydberg
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