Fully numerical Hartree‐Fock and density functional calculations. II. Diatomic molecules
نویسندگان
چکیده
منابع مشابه
Numerical treatment of diatomic molecules
The interest in theoretical and experimental investigations of diatomic molecules is recently increasing due to the attempts to achieve Bose-Einstein condensates of a larger variety of atoms, since the stability of the condensates depends critically on the scattering behaviour, especially the scattering length, of the atoms that should form the condensate. A second motivation for more detailed ...
متن کاملDensity functional theory predictions of anharmonicity and spectroscopic constants for diatomic molecules
The reliability of density functional theory and other electronic structure methods is examined for anharmonicities and spectroscopic constants of the ground electronic states of several diatomic molecules. The equilibrium bond length re , harmonic vibrational frequency ve , vibrational anharmonicity vexe , rotational constant Be , centrifugal distortion constant D̄e , and vibration-rotation int...
متن کاملLocal-scaling transformation version of density functional theory: Application to atoms and diatomic molecules
Applications of the local-scaling transformation version of density functional theory, LS-DFT, to atoms and diatomic molecules are presented. In the case of atoms, explicit kineticand exchange-energy functionals for firstand second-row atoms at the Hartree]Fock level are constructed. The emphasis given in LS-DFT to the symmetry problem, namely, to the inclusion of spin and angular momentum rest...
متن کاملTheoretical investigation of the implicit effects water molecules and resonance interactions on structural stability and NMR tensors of hallucinogenic harmine by density functional calculations
Abstractl Density functional theory (DFT) was used to investigate the effects of intra-moecular interactions and implicit water molecules on the relative stability and the NMR shielding tensors of hallucinogenic harmine in the monomeric and dimeric states. Results represented that the relative stability and the NMR shielding tensors are dependent on the resonance interactions and chemical envir...
متن کاملFully self-consistent GW calculations for atoms and molecules
– We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy differences although the selfconsistent total energies differ significantly from the exact values. Total energies obtained from the Luttinger-Ward functional ELW[G]...
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: International Journal of Quantum Chemistry
سال: 2019
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.25944