Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Quantum chemical calculations and experimental investigations of molecular actinide oxides
Actinides are the heaviest chemical elements with practical relevance. Among them, only
thorium and uranium can be found in nature in substantial quantities, while natural …
thorium and uranium can be found in nature in substantial quantities, while natural …
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
X Cao, M Dolg, H Stoll - The journal of chemical physics, 2003 - pubs.aip.org
Gaussian (14s13p10d8f6g)/[6s6p5d4f3g] atomic natural orbital valence basis sets have
been generated for relativistic energy-consistent small-core actinide pseudopotentials of the …
been generated for relativistic energy-consistent small-core actinide pseudopotentials of the …
[BOOK][B] Relativistic quantum chemistry: the fundamental theory of molecular science
M Reiher, A Wolf - 2015 - books.google.com
Einstein proposed his theory of special relativity in 1905. For a long time it was believed that
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
this theory has no significant impact on chemistry. This view changed in the 1970s when it …
Do f Electrons Play a Role in the Lanthanide−Ligand Bonds? A DFT Study of Ln(NR2)3; R = H, SiH3
The participation of 4f electrons in the bonding of the lanthanide complexes Ln (NR2) 3; R=
H, SiH3, has been investigated at the DFT level. Structural parameters obtained with small …
H, SiH3, has been investigated at the DFT level. Structural parameters obtained with small …
Theoretical Studies of the Properties and Solution Chemistry of AnO22+ and AnO2+ Aquo Complexes for An = U, Np, and Pu
PJ Hay, RL Martin… - The Journal of Physical …, 2000 - ACS Publications
The structures and vibrational frequencies of UO2 (H2O) 52+, NpO2 (H2O) 52+, and PuO2
(H2O) 52+ corresponding to An (VI) oxidation states and UO2 (H2O) 5+, Np (H2O) 5+, and …
(H2O) 52+ corresponding to An (VI) oxidation states and UO2 (H2O) 5+, Np (H2O) 5+, and …
Interfacing relativistic and nonrelativistic methods. IV. One-and two-electron scalar approximations
KG Dyall - The Journal of Chemical Physics, 2001 - pubs.aip.org
Two approximations for the inclusion of scalar relativistic effects into otherwise nonrelativistic
molecular self-consistent field calculations are described, which continue the sequence of …
molecular self-consistent field calculations are described, which continue the sequence of …
Electronic structure and spectrum of UO22+ and UO2Cl42−
K Pierloot, E van Besien - The Journal of chemical physics, 2005 - pubs.aip.org
A theoretical study is presented of the electronic spectra of the UO 2 2+ and UO 2 Cl 4 2−
ions, based on multiconfigurational perturbation theory (CASSCF/CASPT2), combined with …
ions, based on multiconfigurational perturbation theory (CASSCF/CASPT2), combined with …
A theoretical study of the inner-sphere disproportionation reaction mechanism of the pentavalent actinyl ions
H Steele, RJ Taylor - Inorganic chemistry, 2007 - ACS Publications
The inner-sphere mechanisms of the disproportionation reactions of U (V), Np (V), and Pu
(V) ions have been studied using a quantum mechanical approach. The U (V) …
(V) ions have been studied using a quantum mechanical approach. The U (V) …
Density-functional study of water adsorption on the surface
X Wu, AK Ray - Physical Review B, 2002 - APS
Water adsorption on a PuO 2 (110) surface is studied using a periodic model with both the
local-density approximation (LDA) and the generalized gradient approximation (GGA) of …
local-density approximation (LDA) and the generalized gradient approximation (GGA) of …