Full-CI benchmark for the N2 molecule
نویسندگان
چکیده
Full Connguration Interaction (FCI) calculations have been performed for the nitrogen dimer using a vdzp basis set. The FCI space contains about 10 10 symmetry-adapted Slater determinants. The FCI results are compared with several approximated methods. 3 1. Introduction.
منابع مشابه
A Complex Inoculant of N2-Fixing, P- and K-Solubilizing Bacteria from a Purple Soil Improves the Growth of Kiwifruit (Actinidia chinensis) Plantlets
Limited information is available if plant growth promoting bacteria (PGPB) can promote the growth of fruit crops through improvements in soil fertility. This study aimed to evaluate the capacity of PGPB, identified by phenotypic and 16S rRNA sequencing from a vegetable purple soil in Chongqing, China, to increase soil nitrogen (N), phosphorus (P), and potassium (K) availability and growth of ki...
متن کاملMolecular dynamic program for simulation of molecular nitrogen N2 properties under high pressure
Molecular dynamic simulation program has been developed which can be used to model the static and dynamic properties of molecular nitrogen (N2) under high pressure. The dynamics of the N2 molecules accounts precisely both translational and rotational degrees of freedom. The rotational motion of the N2 molecule is approximated assuming constant moment of inertia of the nitrogen molecule. The pro...
متن کاملLine interference effects using a refined Robert-Bonamy formalism: the test case of the isotropic Raman spectra of autoperturbed N2.
A symmetrized version of the recently developed refined Robert-Bonamy formalism [Q. Ma, C. Boulet, and R. H. Tipping, J. Chem. Phys. 139, 034305 (2013)] is proposed. This model takes into account line coupling effects and hence allows the calculation of the off-diagonal elements of the relaxation matrix, without neglecting the rotational structure of the perturbing molecule. The formalism is ap...
متن کاملNucleophilic Chemistry of the Synthesized Magnesium Oxide (Magnesia) Nanoparticles via Microwave@sol-gel Process for Removal of Sulfurous Pollutant
In this scientific research, magnesium oxide (MgO) nanoparticles were synthesized from magnesium nitrate and ammonium solutions via microwave@sol-gel process. The structure and the morphology of the synthesized nanoparticles has been identified and characterized by X-ray diffraction (XRD), N2-BET (Brunauer-Emmett-Tell), scanning electron microscopy (SEM) and fourier transform infrared (FTIR) te...
متن کاملNucleophilic Chemistry of the Synthesized Magnesium Oxide (Magnesia) Nanoparticles via Microwave@sol-gel Process for Removal of Sulfurous Pollutant
In this scientific research, magnesium oxide (MgO) nanoparticles were synthesized from magnesium nitrate and ammonium solutions via microwave@sol-gel process. The structure and the morphology of the synthesized nanoparticles has been identified and characterized by X-ray diffraction (XRD), N2-BET (Brunauer-Emmett-Tell), scanning electron microscopy (SEM) and fourier transform infrared (FTIR) te...
متن کامل