Add to ORKGThe relativistic molecular orbital calculations have been made for diatomic molecules by the use of the discrete variational Xa method. The validity of the method has been tested for CO mole-cule and good agreement is obtained between the relativistic and nonrelativistic calculations. The relativistic results for UO molecule are compared with the nonrelativistic ones and the importance of the relativistic effects is indicated. KEY WORDS: Relativistic molecular orbital calculation / Discrete variational Xa method / Diatomic molecule
Author Institution: Department of Chemistry, Tulane UniversityA procedure for systematically increas...
This chapter is a review of some methods used for the computation of relativistic atomic and molecul...
Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully inc...
Relativistic molecular orbital calculations based on discrete variational Dirac—Fock—Slater method h...
The behavior of the electron in the ground state of the hydrogen molecular ion is examined using the...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
This thesis investigates the use of some new techniques in obtaining approximate solutions to Schrod...
This article is devoted to a two-spinor characterization of energy levels of Dirac operators based a...
International audienceA new variational methodology for the treatment of the Renner Teller effect in...
A relativistically parameterized extended Huckel molecular orbital method is outlined. One-electron ...
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
This book presents a unified approach to modern relativistic theory of the electronic structure of a...
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on t...
The method joining 2-component and scalar relativistic density functional calculations is introduced...
Author Institution: Department of Chemistry, Tulane UniversityA procedure for systematically increas...
This chapter is a review of some methods used for the computation of relativistic atomic and molecul...
Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully inc...
Relativistic molecular orbital calculations based on discrete variational Dirac—Fock—Slater method h...
The behavior of the electron in the ground state of the hydrogen molecular ion is examined using the...
In this thesis we describe a method for relativistic quantum mechanical calculations on molecules. W...
This thesis investigates the use of some new techniques in obtaining approximate solutions to Schrod...
This article is devoted to a two-spinor characterization of energy levels of Dirac operators based a...
International audienceA new variational methodology for the treatment of the Renner Teller effect in...
A relativistically parameterized extended Huckel molecular orbital method is outlined. One-electron ...
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities...
Abstract In the present paper the theory for different relativistic methods is presented. Despite a ...
This book presents a unified approach to modern relativistic theory of the electronic structure of a...
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on t...
The method joining 2-component and scalar relativistic density functional calculations is introduced...
Author Institution: Department of Chemistry, Tulane UniversityA procedure for systematically increas...
This chapter is a review of some methods used for the computation of relativistic atomic and molecul...
Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully inc...