Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6-Reference-Cited by-同舟云学术

Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6

Published:1998-09-08 Issue:10 Volume:109 Page:3875-3881
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Hay P. Jeffrey,Martin Richard L.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.476988

Reference38 articles.

1. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

2. Abinitiorelativistic effective potentials with spin–orbit operators. IV. Cs through Rn

3. Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms

4. Effective core potential studies of transition metal bonding, structure and reactivity

Cited by 189 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory;Journal of Chemical Theory and Computation;2023-05-08

2. A Computational Study on Closed‐Shell Molecular HexafluoridesMF₆(M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF₆Molecule;ChemPhysChem;2023-03-09

3. Inter-configuration fluctuation for 5f electrons in uranium hexafluoride: A many-body study;Computational and Theoretical Chemistry;2023-02

4. Cation Complexes of Uranium and Thorium with Cyclooctatetraene: Photochemistry and Decomposition Products;The Journal of Physical Chemistry A;2022-06-24

5. Geometry optimizations with spinor-based relativistic coupled-cluster theory;The Journal of Chemical Physics;2022-04-21