Search results for "init"
showing 10 items of 6629 documents
Planktonic foraminifera in ODP Hole 160-963A
2006
New faunal and floral records from Ocean Drilling Project Hole 963A, resolved at ?80-year spacing, provide evidence of suborbital scale climate variability in the central Mediterranean Sea throughout Marine Isotope Stage (MIS) 5. Cold events in the central Mediterranean Sea, indicated by low abundances of warm species and high abundances of cold species, are also evident in a planktonic foraminifera paleoclimatic curve. They have been linked to NGRIP Greenland ice core “C” events and appear correlative with similar sub-millennial climate fluctuations identified in the North Atlantic region and in the Alboran Basin (Westernmost Mediterranean). Low-resolution benthic and planktonic Oxygen Iso…
Anharmonic force fields from analytic CCSD(T) second derivatives: HOF and F2O
1999
The recent implementation of analytic second derivatives for CCSD(T) (coupled cluster theory with single and double excitations augmented by a perturbational treatment of connected triple excitations) has been combined with a numerical finite difference procedure to calculate cubic and semidiagonal quartic force fields. Computational details of this approach are outlined. Applications are reported for HOF and F2O. The CCSD(T) results are in excellent agreement with experiment and represent a substantial improvement over the results obtained from MP2 (Mo/ller–Plesset second-order perturbation theory).
H2 O, H2 , HF, F2 and F2 O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHa…
2009
Good performance of segmented contracted basis sets XZP, where X = D, T, Q and 5, for obtaining H(2)O, H(2), HF, F(2) and F(2)O nuclear isotropic shielding constants in the BHandH Kohn-Sham basis set limit was shown. The results of two- and three-parameter complete basis set limit extrapolation schemes were compared with experimental results, earlier literature data and benchmark ab initio results. Similar convergence patterns of shieldings obtained from calculations using general purpose XZP basis sets and from polarization-consistent basis sets pcS-n and pcJ-n, where n = 0, 1, 2, 3 and 4, designed to accurately predict magnetic properties were observed. On the contrary, the SSCCs were mor…
Full configuration-interaction and coupled-cluster calculations of the indirect spin–spin coupling constant of BH
2003
Abstract Full configuration-interaction calculations of the indirect spin–spin coupling constant of the BH molecule have been carried out in order to investigate the performance of various coupled-cluster (CC) methods in the treatment of electron-correlation effects, while the corresponding basis set convergence is analyzed in CC singles and doubles calculations. Assuming additivity of correlation and basis set effects, a theoretical estimate of 50.67 Hz is obtained for the 11 B 1 H spin–spin coupling constant.
O Triclusters Revisited: Classical MD and Quantum Cluster Results for Glasses of Composition (Al2O3)2(SiO2).
2005
The (17)O NMR spectrum of CaAl(2)Si(2)O(8) glass shows two types of O sites that are not present in the crystalline material. One of these, with (17)O NMR parameters C(Q) = 2.3 MHz and delta = +20 ppm, has been assigned to a "tricluster" O, a local geometry in which the O is coordinated to three tetrahedrally coordinated atoms, either Al or Si. For crystalline CaAl(4)O(7), a tricluster site (with three Al linkages to O, i.e., OAl(3)) has been characterized experimentally, with a C(Q) of 2.5 MHz and a delta of about +40 ppm. Thus, a C(Q) value of 2.5 MHz or less seems to be a characteristic of such sites, although they may show a range of delta values. However, several different quantum chem…
O Triclusters Revisited: Classical MD and Quantum Cluster Results for Glasses of Composition (Al2O3)2(SiO2)
2006
The (17)O NMR spectrum of CaAl(2)Si(2)O(8) glass shows two types of O sites that are not present in the crystalline material. One of these, with (17)O NMR parameters C(Q) = 2.3 MHz and delta = +20 ppm, has been assigned to a "tricluster" O, a local geometry in which the O is coordinated to three tetrahedrally coordinated atoms, either Al or Si. For crystalline CaAl(4)O(7), a tricluster site (with three Al linkages to O, i.e., OAl(3)) has been characterized experimentally, with a C(Q) of 2.5 MHz and a delta of about +40 ppm. Thus, a C(Q) value of 2.5 MHz or less seems to be a characteristic of such sites, although they may show a range of delta values. However, several different quantum chem…
The tensor of interaction of a two-level system with an arbitrary strain field
2007
The interaction between two-level systems (TLS) and strain fields in a solid is contained in the diagonal matrix element of the interaction hamiltonian, $\delta$, which, in general, has the expression $\delta=2[\gamma]:[S]$, with the tensor $[\gamma]$ describing the TLS ``deformability'' and $[S]$ being the symmetric strain tensor. We construct $[\gamma]$ on very general grounds, by associating to the TLS two objects: a direction, $\hat\bt$, and a forth rank tensor of coupling constants, $[[R]]$. Based on the method of construction and on the invariance of the expression of $\delta$ with respect to the symmetry transformation of the solid, we conclude that $[[R]]$ has the same structure as …
Statistical Mechanics of the Integrable Models
1987
There is an infinity of classically integrable models. The only ones we can consider here, and these only briefly, are: the sine-Gordon (s-G) model $${\phi _{{\rm{xx}}}}{}^ - {\phi _{{\rm{tt}}}} = {{\rm{m}}^2}\sin \phi ,$$ (1.1) the sinh-Gordon (sinh-G) model $${\phi _{{\rm{xx}}}}{}^ - {\phi _{{\rm{tt}}}} = {{\rm{m}}^2}\sinh \phi ,$$ (1.2) and the repulsive and attractive non-linear Schrodinger (NLS) models $${}^ - {\rm{i}}{\phi _{\rm{t}}} = {\phi _{{\rm{xx}}}}{}^ - 2{\rm{c}}\phi {\left| \phi \right|^2}.$$ (1.3) The “attractive” NLS has real coupling constant c 0; φ is complex. In (1.1) and (1.2) m is a mass (ħ = c = 1) and φ is real. These 4 integrable models are in one space and one time …
Proposal for a running coupling JIMWLK equation
2014
In the CGC framework the initial stages of a heavy ion collision at high energy are described as "glasma" field configurations. The initial condition for these evolving fields depends, in the CGC effective theory, on a probability distribution for color charges. The energy dependence of this distribution can be calculated from the JIMWLK renormalization group equation. We discuss recent work on a practical implementation of the running coupling constant in the Langevin method of solving the JIMWLK equation.
The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.
2012
We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study--the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach--provide accurate tre…