Search results for "extrapolation"

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…

Strong-coupling expansion for the anharomonic oscillators −d2/dx 2+x 2+λx 2N

1992

A perturbation expansion based on a modified and scaled harmonic oscillator combined with Pade extrapolation techniques has been used to determine the expansion of the ground-state energy in fractional and negative powers of the coupling constant, valid for large values of λ.

Monodisperse Dialkoxy-Substituted Oligo(phenyleneethenylene)s

2006

Individual but connected synthetic routes for the preparation of the all-E-configured 2,5-dipropoxy-substituted oligo(1,4-phenyleneethenylene)s 1a–g were developed. An increasing number of conjugated stilbene units from n = 1 to n = 11 led to a convergent bathochromic shift (Δλ = λ∞ − λ1 = 127 nm) in the UV/Vis absorption. An exponential function for the convergence of the absorption energies (wavelengths) in conjugated systems is proposed. By a simple extrapolation of this function the effective chain length may be determined.

Extension of the Applicability of Jäntti's Method to the Fast Calculation of Desorption Data

2000

The time for sorption measurements may be reduced substantially by measuring several values at short time intervals at the beginning of a kinetic curve and extrapolating them to the equilibrium value. The method used by Jäntti for simple adsorption processes has been extended to complicated processes described by a second-order differential equation. A simulated example is provided.

Critical analysis of the spin-rotation constants of CF2 and CCl2: A theoretical investigation

2005

Quantum chemical ab initio calculations for the spin-rotation constants of difluorocarbene (CF2) and dichlorocarbene (CCl2) were carried out using coupled-cluster techniques with sequences of correlation-consistent basis sets. Theoretical best estimates were obtained using extrapolation to the complete basis-set limit and taking into account corrections for core correlation, additional diffuse functions and zero-point vibrational effects. It is demonstrated that such accurate theoretical estimates can be used either to support or to challenge the analysis of the experimental spectra and the reliability of the resulting data. 2005 Elsevier B.V. All rights reserved.

A remark on extrapolation of rearrangement operators on dyadic Hs, 0< s ≤1

2005

Weighted Extrapolation Techniques for Finite Difference Methods on Complex Domains with Cartesian Meshes

2016

The design of numerical boundary conditions in high order schemes is a challenging problem that has been tackled in different ways depending on the nature of the problem and the scheme used to solve it numerically. In this paper we propose a technique to extrapolate the information from the computational domain to ghost cells for schemes with structured Cartesian Meshes on complex domains. This technique is based on the application of Lagrange interpolation with weighted filters for the detection of discontinuities that permits a data dependent extrapolation, with high order at smooth regions and essentially non oscillatory properties near discontinuities. This paper is a sequel of Baeza et…

The B 1Pi state of NaCs: high resolution laser induced fluorescence spectroscopy and potential construction.

2007

The lowest (1)Pi state of the NaCs molecule, the B(1)(1)Pi state, was studied using a dye laser for inducing fluorescence that was resolved by a high resolution Fourier-transform spectrometer. The presence of argon buffer gas yielded rich rotational relaxation spectra allowing to enlarge the data set for the B(1)(1)Pi state, to obtain Lambda-splittings and to reveal numerous local perturbations. 543 weakly perturbed energy levels for rotational quantum numbers from J(')=5 to 168 and vibrational quantum numbers from v(')=0 to 25, which cover about 87% of the potential well depth, were used for a direct pointwise fit of the potential energy curve applying the inverted perturbation approach me…

The Random-Time Binomial Model

1999

In this paper we study Binomial Models with random time steps. We explain, how calculating values for European and American Call and Put options is straightforward for the Random-Time Binomial Model. We present the conditions to ensure weak-convergence to the Black-Scholes setup and convergence of the values for European and American put options. Differently to the CRR-model the convergence behaviour is extremely smooth in our model. By using extrapolation we therefore achieve order of convergence two. This way it is an efficient tool for pricing purposes in the Black-Scholes setup, since the CRR model and its extrapolations typically achieve order one. Moreover our model allows in a straig…

Electron correlation effects on the calculated 13C NMR spectra of vinyl cations

1997

Abstract A study of calculated 13C NMR chemical shifts in vinyl cations is presented. The sensitivity of predicted isotropic shifts to correlation, basis set and geometry effects is explored. In order to obtain accurate estimates that are reasonably well converged with respect to further improvements in theory, it appears that the CCSD(T) method must be used with a basis of triple-zeta plus polarization quality on the carbon atoms. Second-order many-body perturbation theory performs adequately for all carbons except for that bearing the formal positive charge, while the self-consistent field approximation cannot be relied upon to predict even the correct qualitative ordering in the spectrum…