Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations
نویسندگان
چکیده
منابع مشابه
Relativistic electronic-structure calculations for molecules
c © 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher ment...
متن کاملRelativistic Pseudopotential Calculations for Electronic Excited States
Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...
متن کاملRelativistic calculations of atomic structure
This paper is intended to give a review on relativistic atomic structure calculations [1] with emphasis on the Multiconfigurational-Dirac-Foek method, Dr Crossley has summarized in his preeeeding paper most of the non-relativistic methods whieh lead to good binding energies and transition probabilities. Both quantities are espeeially important in astrophysies and plasma physies. Sinee relativis...
متن کاملWavelets for electronic structure calculations
In 2005, the EU FP6-STREP-NEST BigDFT project funded a consortium of four laboratories, with the aim of developing a novel approach for Density Functional Theory (DFT) calculations based on Daubechies wavelets. Rather than simply building a DFT code from scratch, the objective of this three-years project was to test the potential benefit of a new formalism in the context of electronic structure...
متن کاملThe Relativistic Effects on the Violation of the Bell's Inequality for Three Qubit W State
In this paper we are going to calculate the correlation function and Bell'sinequality for three qubit W state under the Lorentz transformations. This survey is basedon the introduction of two different expressions of spin observable were presented byLee-Young and Kim-Son.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1980
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.439995