Half-metallic ferromagnets
VY Irkhin, MI Katsnel'son - Physics-Uspekhi, 1994 - iopscience.iop.org
The experimental results, band structure calculations, and theoretical investigations carried
out within the framework of the many-electron models of half-metallic ferromagnets (HMFs) …
out within the framework of the many-electron models of half-metallic ferromagnets (HMFs) …
[图书][B] Conical intersections: electronic structure, dynamics & spectroscopy
It is widely recognized nowadays that conical intersections of molecular potential-energy
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …
A new functional form to obtain analytical potentials of triatomic molecules
A Aguado, M Paniagua - The Journal of chemical physics, 1992 - pubs.aip.org
A new way of fitting ab initio values of the potential energy of triatomic molecules is
discussed. The new functional form proposed for the potential energy function satisfies …
discussed. The new functional form proposed for the potential energy function satisfies …
Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional Representation via A Double Many‐Body Expansion Method
AJC Varandas - Advances in Chemical Physics, 1988 - Wiley Online Library
Intermolecular and Intramolecular Potentials: Topographical Aspects, Calculation, and Functional
Representation via A Double Many‐Body Expansion Method Page 261 INTERMOLECULAR …
Representation via A Double Many‐Body Expansion Method Page 261 INTERMOLECULAR …
A random-sampling high dimensional model representation neural network for building potential energy surfaces
S Manzhos, T Carrington - The Journal of chemical physics, 2006 - pubs.aip.org
We combine the high dimensional model representation (HDMR) idea of Rabitz and co-
workers [J. Phys. Chem. 110, 2474 (2006)] with neural network (NN) fits to obtain an …
workers [J. Phys. Chem. 110, 2474 (2006)] with neural network (NN) fits to obtain an …
The variational method for the calculation of ro-vibrational energy levels
S Carter, NC Handy - Computer Physics Reports, 1986 - Elsevier
In this paper the current status of the variational method for the determination of the
rotational-vibrational energy levels of polyatomic systems is reviewed. Special attention is …
rotational-vibrational energy levels of polyatomic systems is reviewed. Special attention is …
Accurate localized and delocalized vibrational states of HCN/HNC
Z Bačić, JC Light - The Journal of chemical physics, 1987 - pubs.aip.org
Results of the first accurate quantum calculation of the delocalized, large amplitude motion
vibrational (J= 0) levels of HCN/HNC, lying above the isomerization barrier, are presented …
vibrational (J= 0) levels of HCN/HNC, lying above the isomerization barrier, are presented …
New analytical model for the ozone electronic ground state potential surface and accurate ab initio vibrational predictions at high energy range
VG Tyuterev, RV Kochanov, SA Tashkun… - The Journal of …, 2013 - pubs.aip.org
An accurate description of the complicated shape of the potential energy surface (PES) and
that of the highly excited vibration states is of crucial importance for various unsolved issues …
that of the highly excited vibration states is of crucial importance for various unsolved issues …
Basis set convergence study of the atomization energy, geometry, and anharmonic force field of The importance of inner polarization functions
JML Martin - The Journal of chemical physics, 1998 - pubs.aip.org
The total atomization energies, geometries, and anharmonic force fields of the SO and SO 2
molecules have been studied at the augmented coupled cluster [CCSD (T)] level near the …
molecules have been studied at the augmented coupled cluster [CCSD (T)] level near the …
A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3 from a multiproperty fit to ab initio calculations, and to experimental …
AJC Varandas, A Pais - Molecular Physics, 1988 - Taylor & Francis
A new single-valued potential energy surface is reported for the ground electronic state of
ozone from the double many-body expansion (DMBE) method. The parameters appearing in …
ozone from the double many-body expansion (DMBE) method. The parameters appearing in …