Recombination of a surface-radical with a surface-olefin (SR-SOR) to form a six-membered ring is a critical step in the current mechanism for chemical vapor deposition growth of the diamond (100) surface. We estimate the rate constant for SR-SOR by combining quantum chemistry calculations, molecular mechanics calculations, and transition state theory. The ab initio calculations include extensiv...

Accurate ab initio calculations on embedded Cu4O12 square clusters, fragments of the La2CuO4 lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J=124 meV) previously obtained from ab initio calculations on bicentric clusters and in good agreement with experiment. These calculations predict non negligible antiferromagnetic secondneighbor interaction (J =6.5 meV) and fou...

A dipole polarizable potential for reduced and doped CeO2 obtained from first principles. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO2. We use a dipole-polarizable potential (DIPPIM) and optimize its para...

In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO(2). We use a dipole polarizable potential (DIPPIM: the dipole polarizable ion model) and optimize its parameters by fitting them to a series of density functional theory calculations. The resulting potential was tested by calculating a series of fundamental properties for CeO(2)...

Ab initio calculations have been carried out on the potential energy curves of the Rydberg states of NeH up to 3d . Quantum defect functions have been calculated from the ab initio potentials and potential energy curves and vibrational levels for higher n (s ,p ,d) Rydberg states have been generated. The interaction of the 2p B P state with the 2s and 2p , A S and C S states and their predissoc...

The electronic structure and electron affinity of the acetyloxyl radical (CH3COO) were investigated by low-temperature anion photoelectron spectroscopy and ab initio calculations. Photoelectron spectra of the acetate anion (CH3COO-) were obtained at two photon energies (355 and 266 nm) and under three different temperatures (300, 70, and 20 K) with use of a new low-temperature ion-trap photoele...

Lead chalcogenides such as PbS, PbSe, and PbTe are of interest for their exceptional thermoelectric properties and strongly anharmonic lattice dynamics. Although PbTe has received the most attention, PbSe has a lower thermal conductivity and a nonlinear temperature dependence of thermal resistivity despite being stiffer, trends that prior first-principles calculations have not fully reproduced....

A machine-learning technique maps water’s phase space as reliably gold standard ab initio calculations but at a much smaller computational cost.

hydrogen bonding of dppe with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.interaction with water molecules causes some changes in the geometry of dppe which were explained bythe contribution of zwitterionic form of dppe molecule, a...

ab initio calculations at the density functional theory (dft) and the second-order møller−plessetperturbation theory levels with 6-31+g(d), 6-31g(d) basis sets for non-metal atoms and lanl2dzfor metal have been performed for the adsorption of dimethyl methylphosphonate (dmmp) on znoby gaussisn 98 program. the calculated rotational constants by b3lyp/6-31g(d) are in moreagreement with the experi...