Zobrazeno 1 - 10
of 35
pro vyhledávání: '"M. C. Caputo"'
Publikováno v:
International Journal of Molecular Sciences, Vol 1, Iss 4, Pp 75-83 (2000)
This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the
Externí odkaz:
https://doaj.org/article/afb545be23be4555b6338e13e24687b7
The condition for invariance under a translation of the coordinate system of the Verdet tensor and the Verdet constant, calculated via quantum chemical methods using gaugeless basis sets, is expressed by a vanishing sum rule involving a third-rank po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3337ecaa453e11a1c6ed49e359945e4c
http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793845
http://www.tandfonline.com/doi/abs/10.1080/00268976.2013.793845
Effects of strong magnetic fields on the electron distribution and magnetisability of rare gas atoms
Publikováno v:
Chemical Physics Letters. 400:133-138
Strong uniform static magnetic fields compress the electronic distribution of rare gas atoms and cause a ‘spindle effect’, which can be illustrated by plotting charge–density functions which depend quadratically on the flux density of the appli
Publikováno v:
Magnetic Resonance in Chemistry. 42:S41-S47
This paper presents a comparison of the embedded ion method (EIM) and the surface charge representation of the electrostatic embedding potential (SCREEP) method, two methods which can be used to calculate solid-state effects on NMR chemical shifts. T
Autor:
Paolo Lazzeretti, M. C. Caputo
Publikováno v:
The Journal of Chemical Physics. 116:9611-9615
The third-rank hypermagnetizabilities of three small molecules have been evaluated at the Hartree–Fock level of accuracy within the conventional common-origin approach as well as alternative procedures formally based on continuous transformation of
Publikováno v:
Chemical Physics. 246:75-85
Atomic populations in a molecule have been defined via the Thomas–Reiche–Kuhn sum rule for oscillator strengths written within the acceleration gauge. These atomic populations are related to nuclear electric shieldings, i.e., to geometrical deriv
Publikováno v:
Chemical Physics. 241:1-16
A transformation of the transverse Coulomb vector potential was implemented to calculate magnetic shielding tensor via the random-phase approximation (RPA) within the framework of a `parametric gauge'. The main features of our formulation are focused
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 433:27-33
A theoretical procedure for evaluating nuclear magnetic shielding and magnetic susceptibility tensors in molecules within a `local gauge' transformation is presented. The main features of our formulation are centred on the fact that, even though the
Publikováno v:
International Journal of Quantum Chemistry. 66:31-45
A transformation of the transverse Coulomb vector potential was implemented to calculate molecular magnetic properties via the random-phase approximation (RPA) within the framework of a “longitudinal gauge.” In this gauge, the diamagnetic contrib
Autor:
M. B. Ferraro, M. C. Caputo
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 390:47-55
Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei of an SF6 molecule interacting with an external magnetic field with a spatially uniform gradient. Contributions to magnetic susceptibilit