Kramers' restricted hartree?fock method for polyatomic molecules usingab initio relativistic effective core potentials with spin?orbit operators

1992 ◽  
Vol 13 (5) ◽  
pp. 595-601 ◽  
Author(s):  
Sang Yeon Lee ◽  
Yoon Sup Lee
Keyword(s):  
Polyatomic Molecules ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Effective Core Potentials

scholarly journals Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

2018 ◽  
Vol 25 (3) ◽  
pp. 899-905 ◽  
Author(s):  
Patric Zimmermann ◽  
Robert J. Green ◽  
Maurits W. Haverkort ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Quantum Mechanical ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

scholarly journals Vibrationally and Spin-Orbit-Resolved Inner-Shell X-ray Absorption Spectroscopy of the NH+ Molecular Ion: Measurements and ab Initio Calculations

Atoms ◽  
2020 ◽  
Vol 8 (4) ◽  
pp. 67
Author(s):  
Stéphane Carniato ◽  
Jean-Marc Bizau ◽  
Denis Cubaynes ◽  
Eugene T. Kennedy ◽  
Ségolène Guilbaud ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Theoretical Calculations ◽  
High Sensitivity ◽  
Open Shell ◽  
Field Configuration ◽  
High Spectral Resolution ◽  
Spin Orbit ◽  
Molecular Ion ◽  
Hartree Fock

This article presents N2+ fragment yields following nitrogen K-shell photo-absorption in the NH+ molecular ion measured at the SOLEIL synchrotron radiation facility in the photon energy region 390–450 eV. The combination of the high sensitivity of the merged-beam, multi-analysis ion apparatus (MAIA) with the high spectral resolution of the PLEIADES beamline helped to resolve experimentally vibrational structures of highly excited [N1s−1H]*+ electronic states with closed or open-shell configurations. The assignment of the observed spectral features was achieved with the help of density functional theory (DFT) and post-Hartree Fock Multiconfiguration Self-Consistent-Field/Configuration Interaction (MCSCF/CI) ab-initio theoretical calculations of the N1s core-to-valence and core-to-Rydberg excitations, including vibrational dynamics. New resonances were identified compared to previous work, owing to detailed molecular modeling of the vibrational, spin-orbit coupling and metastable state effects on the spectra. The latter are evidenced by spectral contributions from the 4Σ− electronic state which lies 0.07 eV above the NH+2Π ground state.

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