Complete characterization of the (D2O)2 ground state: high Ka rotation-tunneling levels

We report the observation of extensive a- and c-type rotation-tunneling (RT) spectra of (D2O)2 for Ka = 0-4. These data allow quantification of molecular constants and tunneling splittings for a number of previously unobserved RT states of (D2O)2. The vibrational ground state has thus been characterized to energies as high as those of some of the intermolecular vibrations, and we present the first test of the VRT(ASP-W) potential at these high Ka states.     

Environment of the P b center at the Si(111)/oxide interface

We assess several models for the environment of the P _b center (Si dangling bond center) at the interface of Si(111) with its oxide. The comparison of hyperfine constants observed with those predicted using large cluster models favors a local structure in which there is an Si-Si bond within the oxide close to the Si dangling bond. Such Si-Si bonds are also suggested by a number of other experiments and are consistent with the reactive layer model proposed to rationalize a range of oxidation studies.     

Newton's method for the nonlinear complementarity problem: A B-differentiable equation approach

This paper describes a damped-Newton method for solving the nonlinear complementarity problem when it is formulated as a system of B-differentiable equations through the use of the Minty-map. This general Newton algorithm contains a one-dimensional line search and possesses a global convergence property under certain conditions; modifications and heuristic implementations of the algorithm for the case when these conditions do not hold are also discussed. The numerical experiments show that, in general, this new scheme is more efficient and robust than the traditional Josephy-Newton algorithm.     

A continuation method for monotone variational inequalities

This paper presents a continuation method for monotone variational inequality problems based on a new smooth equation formulation. The existence, uniqueness and limiting behavior of the path generated by the method are analyzed.This work was supported by the National Science Foundation Presidential Young Investigator Award ECE-8552773 and by a grant from the Burlington Northern Railroad.     

A nonsmooth Newton method for variational inequalities,I: Theory

This paper presents a modified damped Newton algorithm for solving variational inequality problems based on formulating this problem as a system of equations using the Minty map. The proposed modified damped-Newton method insures convergence and locally quadratic convergence under the assumption of regularity. Under the assumption ofweak regularity and some mild conditions, the modified algorithm is shown to always create a descent direction and converge to the solution. Hence, this new algorithm is often suitable for many applications where regularity does not hold. Part II of this paper presents the results of extensive computational testing of this new method.Corresponding author.