Equilibrium Structure and Spectroscopic Constants of Difluoroethyne: An ab Initio Study [PDF]
, 1996 Highly correlated ab initio calculations with large basis sets are reported for difluoroethyne, FCCF. Based on CCSD(T)/cc-pVQZ results, a reliable theoretical equilibrium geometry is derived:re(CC) = 1.1860(6) Å and re(CF) = 1.2835(4) Å.
Breidung, J., Hansen, T., Thiel, W.
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Journal of Chemistry, 2019 Potentiometric titration method has been used to define stoichiometries and stability constants of ternary complexes of Cu(II) with duloxetine (D) and some selected amino acids (L).
Amal M. Al-Mohaimeed, Asma A. Alothman
doaj +1 more source
Spectroscopic parameters and molecular constants of 75As32S+ and 75As34S+
Acta Physica Sinica, 2015 The ground state X3Σ- and low-lying excited electronic state A1Π of AsS+ ion are investigated employing the full valence complete active space self-consistent field method combined with the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
null Wang Jie-Min +2 more
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Hydrogen‐Assisted Fracture of Iron‐Based Fe–Ni–Al Alloys
Advanced Engineering Materials, EarlyView.Principal relations and fracture mechanisms of single‐phase and precipitate‐strengthened Fe–Ni–Al alloys subjected to prior electrochemical hydrogen charging are identified. The mechanisms of hydrogen effect on strength and microhardness are discussed, including hydrogen‐induced increase in microhardness and the role of hydrogen in fracture behavior ...
Nataliya Yadzhak +3 more
wiley +1 more source
The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations [PDF]
, 2012 The A 1B1
Lee, Timothy J. +7 more
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On the relationship between spectroscopic constants of diatomic molecules: a machine learning approach. [PDF]
RSC Adv, 2021 Liu X, Meijer G, Pérez-Ríos J.
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Advanced Engineering Materials, EarlyView.Do not let thermal drift and instrument artifacts deceive high‐temperature nanoindentation results. We compare classical Oliver–Pharr and automatic image recognition analyses across steels and a Ni alloy to quantify these effects. Accounting for artifacts reveals systematic softening with temperature, while Cr and Ni additions boost resistance ...
Velislava Yonkova +2 more
wiley +1 more source
Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying
Advanced Engineering Materials, EarlyView.An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara +8 more
wiley +1 more source
Spectroscopic constants and anharmonic force field of thiirane: a theoretical study [PDF]
The potential interstellar medium molecule, thiirane, has received considerable attention of experimental and theoretical studies in recent years. The anharmonic force field and spectroscopic constants of thiirane are calculated using CCSD(T) and B3LYP ...
Xiao-Min Song (17987047) +4 more
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A calculation of the spectroscopic constants for several states of NF A calculation of the spectroscopic constants for several states of NF [PDF]
, 2020 . Spectroscopic constants for NF are determined from a Dunham analysis of potential energy curves computed previously by means of a valence configuration interaction method. Results are presented for several experimentally known and unknown states within
K E Banyard, D J Ellis
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