Results 1 to 10 of about 672,487 (304)

Theoretical study with dipole moment calculation of new electronic states of the molecule BF

Nanotechnology Reviews, 2016
The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference ...
Al Shawa Sally, El-Kork Nayla, Younes Ghassan, Korek Mahmoud   +3 more
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Ab initio Vibration-Rotation Spectroscopy

CHIMIA, 2004
This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
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Synthesis, Spectroscopic Characterization and Potentiometric Studies of a Tetradentate [N2O2] Schiff Base, N,N'-bis(2-hydroxybenzylidene)-1,1-diaminoethane and Its Co(II),Ni(II),Cu(II) and Zn(II) Complexes.

International Journal of Electrochemical Science, 2013
The new complexes [M(BHBDAE)(H2O)2] (Co(II), Ni(II), Cu(II) and Zn(II); BHBDAE: N,N'-bis(2–hydroxybenzylidene)–1,1–diaminoethane) have been synthesized and characterized by IR, EPR, 1H NMR, magnetic moment as well as electronic spectroscopy data.
Reda A.A. Ammar, Abdel-Nasser M.A. Alaghaz   +1 more
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Ab Initio study of spectroscopic constant and anharmonic force field of OCN2

四川大学学报. 自然科学版, 2017
we calculate the equilibrium geometry structure of OCN2 by using B3LYP, B3p86, B3pw91 and MP2 methods combining  with cc-pVnZ (n=D,T) and aug-cc-pwCVDZ basis sets.
WANG Xue-Jun, ZHU Zi-Liang, WANG Mei-Shan   +2 more
doaj  

A reatividade do estado excitado triplete de 1,3-indanodiona em benzeno Triplet excited state reactivity of 1,3-indandione in benzene solution

Química Nova, 2007
Rate constants for the quenching of 1,3-indandione (1) triplet by olefins and by hydrogen and electron donors were obtained employing the laser flash photolysis technique in benzene solution.
Frances R. dos Santos, Mônica T. da Silva, José Carlos Netto-Ferreira, Nanci C. de Lucas   +3 more
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Modeling Triatomic Biosignatures: Ozone and Isotopomers

The Astrophysical Journal
In this work, we present a new approach to produce spectroscopic constants and model first-principles synthetic spectra for all molecules of astrophysical interest.
Thomas M. Cross, David M. Benoit, Marco Pignatari   +2 more
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Optical Constants of Chemical Vapor Deposited Graphene for Photonic Applications

Nanomaterials, 2021
Graphene is a promising building block material for developing novel photonic and optoelectronic devices. Here, we report a comprehensive experimental study of chemical-vapor deposited (CVD) monolayer graphene’s optical properties on three different ...
Marwa A. El-Sayed, Georgy A. Ermolaev, Kirill V. Voronin, Roman I. Romanov, Gleb I. Tselikov, Dmitry I. Yakubovsky, Natalia V. Doroshina, Anton B. Nemtsov, Valentin R. Solovey, Artem A. Voronov, Sergey M. Novikov, Andrey A. Vyshnevyy, Andrey M. Markeev, Aleksey V. Arsenin, Valentyn S. Volkov   +14 more
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An Intruder-Free Fock Space Coupled-Cluster Study of the Potential Energy Curves of LiMg⁺ within the (2,0) Sector

Molecules
The potential energy curves (PECs) and spectroscopic constants of the ground and excited states of a LiMg+ molecular cation were investigated. We obtained accurate results for the fifteen lowest-lying states of the LiMg+ cation using the Intermediate ...
Grzegorz Skrzyński, Monika Musial
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Theoretical Calculation of Ground and Electronically Excited States of MgRb⁺ and SrRb⁺ Molecular Ions: Electronic Structure and Prospects of Photo-Association

Atoms
In this work, a comprehensive theoretical investigation is carried out to explore the electronic and spectroscopic properties of selected diatomic molecular ions MgRb+ and SrRb+. Using high-level ab initio calculations based on a pseudopotential approach,
Mohamed Farjallah, Hela Ladjimi, Wissem Zrafi, Hamid Berriche   +3 more
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Molecular Interaction Between Cationic Polymer Polyethyleneimine and Rose Bengal Dye: A Spectroscopic Study

Journal of the Turkish Chemical Society, Section A: Chemistry, 2019
The binding mechanism and polymer–fluorescence probe interactions between polyethyleneimine (PEI) and Rose Bengal (RB) was investigated by using UV–Vis absorption, steady- state and time-resolved fluorescence spectroscopy techniques since they remain ...
TUĞBA BAYRAKTUTAN
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