Results 91 to 100 of about 672,487 (304)

Theoretical determination of the spectroscopic constants of the MgC molecule

The Astrophysical Journal, 1991
The results for the spectroscopic constants of MgC obtained from full fourth-order many-body perturbation theory calculations are reported. Potential energy curves are shown along with finite-difference numerical restricted Hartree-Fock results for the dipole moment of MgC.
Marcos A. Castro, Sylvio Canuto, Florian Muller-Plathe   +2 more
openaire   +1 more source

Investigating the Low‐Temperature Phase Stability of the Binary Ta–W System

Advanced Engineering Materials, EarlyView.
Atomistic simulations show that the binary Ta–W system forms ordered intermetallic phases, B2‐TaW and D03‐TaW3, as 0 K ground states. Configurational entropy, however, lowers the free energy of the disordered bcc solid solution, which becomes the stable phase above about 400 K.
Klemens Lechner, Anna Sophie Jelinek, Velislava Terziyska, Peter Wagatha, Wolfram Knabl, Christian Mitterer, Helmut Clemens, David Holec   +7 more
wiley   +1 more source

Estimation of some Vibrational Spectroscopic Constants of Group V Trihalides

, 2005
From the available experimental reports on structural and vibrational spectroscopic data of group V trihalids, it was observed that the bond distances bear a linear relationship with their respective vapour phase vibrational frequencies and bond angles ...
N, Jigeesh,, M, Rangacharyulu,
core  

Effects of Mg on Microstructure and Solidification of a Hypereutectic Zn–8 wt.%Al Alloy

Advanced Engineering Materials, EarlyView.
An appreciable set of results involving thermal data, microstructure, chemical composition, and microstructural growth laws is reported for ZnAlMg alloys. Such results demonstrate that ZnAlMg alloys have high potential for applications in automotive self‐lubricating components, batteries, and electrical systems.
Raí B. de Sousa, Jeverton L. Paixão, Daylla S. Silva, Bruno S. Sobral, Mucio D. de Medeiros, José E. Spinelli, Bismarck L. Silva   +6 more
wiley   +1 more source

EVALUATION OF SPECTROSCOPIC CONSTANTS OF THE MODIFIED RITTNER POTENTIAL BY SIMON-PARR-FINLAN TECHNIQUE

, 1980
Author Institution:A critical examination of the Rittner potential is undertaken through the Simon-Parr-Finlan technique, including the contribution of the polarisability of ions and the Van der Waal’s term.
Ghodgaonkar, A. M., Ramani, K., Prabhavalkar, P. D.   +2 more
core  

Spectroscopic constants from atomic properties: a machine learning approach [PDF]

We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression to identify ...
Ibrahim, M., Pérez-Ríos, J., Liu, X. ; https://orcid.org/   +2 more
core   +1 more source

Cryogenic Deformation Behavior of TiAl and Insights Into Embrittlement After High‐Temperature Exposure Combined With Secondary Ion Mass Spectroscopy of Near Surface Chemistry

Advanced Engineering Materials, EarlyView.
Near‐surface deuterium enrichment profiles for different microstructural types of TiAl after exposure at 700 °C in a heavy water‐containing environment. The deuterium levels are significantly higher than expected from natural occurrence, indicating that the heavy water dissociated during the exposure treatment and entered the specimens.
Jonathan D. H. Paul, Alexander Welle, Dirk Matthiessen, Michael Oehring, Fritz Appel, Florian Pyczak   +5 more
wiley   +1 more source

Estimation of some Vibrational Spectroscopic Constants of Group V Trihalide

, 2005
From the available experimental reports on structural and vibrational spectroscopic data of group V trihalids, it was observed that the bond distances bear a linear relationship with their respective vapour phase vibrational frequencies and bond angles ...
N., Jigeesh, M., Rangacharyulu
core  

The Role of Ultra‐Thin Passive Films and Organic Adsorbates on Aluminum Chips for a Friction‐Induced Solid‐State Recycling Process

Advanced Engineering Materials, EarlyView.
Despite benefits to storage stability and handleability of aluminum scrap, octadecyl phosphonic acid (ODPA) SAMs reduce the tensile strength of wires produced using friction‐induced recycling. Etching and methyl diphosphonic acid (MDPA) coatings, however, have little effect.
Timothy D. Goller, Steffen Gabsa, Werner Homberg, Guido Grundmeier   +3 more
wiley   +1 more source

CALIBRATION OF LEPS POTENTIALS TO SPECTROSCOPIC CONSTANTS OF TRIATOMIC MOLECULES

, 1977
Author Institution: North American Carbon, Incorporated; Battelle Columbus Laboratories; Department of Chemistry, The Ohio State UniversityIn the semi-empirical theory of London, Eyring, Polani, and Sato, the parameter k is usually adjusted to fit ...
Kern, C. W., Carney, G. D., McCreery, J. H., Sprandel, L. L.   +3 more
core   +1 more source