Results 11 to 20 of about 129,793 (295)

Spectroscopic parameters and molecular constants of CSe(X1Σ+) radical

Acta Physica Sinica, 2011
The spectroscopic and molecular properties of CSe(X1Σ+) radical are investigated using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach.
null Sun Jin-Feng, null Zhu Zun, null Liu Hui, null Shi De-Heng   +3 more
openaire   +1 more source

Asymmetric Monomethine Cyanine Dyes with Hydrophobic Functionalities for Fluorescent Intercalator Displacement Assay

Molecules, 2023
A new green procedure has been applied for the synthesis and purification of asymmetric monomethine cyanine dyes. The photophysical properties of the newly synthesized compounds have been examined by combined application of spectroscopic and theoretical ...
Sonia Ilieva, Nadezhda Bozova, Miroslav Rangelov, Nadezhda Todorova, Aleksey Vasilev, Diana Cheshmedzhieva   +5 more
doaj   +1 more source

A High-resolution Spectroscopic Analysis of Aminoacrylonitrile and an Interstellar Search toward G+0.693

The Astrophysical Journal, 2023
Cyanides, ranging from three carbon atoms to polycyclic aromatic hydrocarbons, and alkenyl compounds are abundant in the interstellar medium. Aminoacrylonitrile (3-Amino-2-propenenitrile, H _2 N–CH=CH–C≡N), an alkenyl cyanide, thus represents a promising
D. Alberton, V. Lattanzi, C. Endres, V. M. Rivilla, J. C. Guillemin, P. Caselli, I. Jiménez-Serra, J. Martín-Pintado   +7 more
doaj   +1 more source

Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation

Acta Physica Sinica, 2012
The potential energy curve (PEC) of b4Σ- electronic state of the SO+ cation is calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set.
null Xing Wei, null Liu Hui, null Shi De-Heng, null Sun Jin-Feng, null Zhu Zun-Lüe   +4 more
openaire   +1 more source

Binuclear copper(II) complexes: Synthesis, structural characterization, DNA binding and in silico studies [PDF]

Journal of the Serbian Chemical Society, 2020
Two new binuclear Cu(II) complexes represented by the general formula {(dmso)Cu(μ-L)4Cu(dmso)} (1) and {(Phen)(L)Cu(μ-L)2Cu(L)(Phen)} (2) where dmso = dimethyl sulphoxide, L = 2-bromophenyl acetate and Phen = = 1,10-phenanthroline have been synthesized ...
Kamran Abdul Waheed, Ali Saqib, Tahir Muhammad Nawaz, Zahoor Muhammad, Wadood Abdul, Iqbal Muhammad   +5 more
doaj   +1 more source

High resolution spectroscopy of methyltrioxorhenium: towards the observation of parity violation in chiral molecules [PDF]

, 2010
Originating from the weak interaction, parity violation in chiral molecules has been considered as a possible origin of the biohomochirality. It was predicted in 1974 but has never been observed so far.
Alexander Shelkovnikov, Amy-Klein, Anne Amy-Klein, Arimondo, Asselin, Asselin, Auerbach, Avalos, Barra, Bast, Bast, Benoît Darquié, Berger, Berger, Bernard, Bonner, Chardonnet, Chardonnet, Christian Chardonnet, Christophe Daussy, Clara Stoeffler, Crassous, Crassous, Darquié, Daussy, De Montigny, De Montigny, Faglioni, Figgen, Figgen, Figgen, Figgen, Gajzago, Goubet, Harris, Hegstrom, Herman, Herrmann, Herzberg, Jeanne Crassous, Keszthelyi, Khriplovich, Lassen, Laure Guy, Letokhov, Margulès, Marrel, Meierheinrich, Mink, Parker, Pascale Soulard, Pickett, Pierre Asselin, Quack, Quack, Quack, Rein, Schwerdtfeger, Schwerdtfeger, Schwerdtfeger, Shelkovnikov, Shelkovnikov, Shinitzky, Sickafoose, Sullivan, Thérèse R. Huet, Wesendrup, Wikrent, Ya Zel'dovich, Yamagata, Ziskind   +70 more
core   +3 more sources

Spectroscopic properties and molecular constants of the ground and excited states of SF molecule

Acta Physica Sinica, 2013
The potential energy curves (PEC) for the ground state (X2∏) and three excited states (4∑-, 2∑-, 2Δ) of SF molecule are computed using the multireference configuration interaction method and the basis sets aug-cc-pV6Z where the Davidson correction is considered as an approximation to full CI.
null Zhu Zun-Lüe, null Lang Jian-Hua, null Qiao Hao   +2 more
openaire   +1 more source

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
doaj   +1 more source

Rotational Spectrum and Conformational Analysis of N-Methyl-2-Aminoethanol: Insights into the Shape of Adrenergic Neurotransmitters

Frontiers in Chemistry, 2018
We describe an experimental and quantum chemical study for the accurate determination of the conformational space of small molecular systems governed by intramolecular non-covalent interactions.
Camilla Calabrese, Assimo Maris, Luca Evangelisti, Anna Piras, Valentina Parravicini, Sonia Melandri   +5 more
doaj   +1 more source

Action spectroscopy of SrCl$^+$ using an integrated ion trap time-of-flight mass spectrometer

, 2014
The photodissociation cross-section of SrCl$^+$ is measured in the spectral range of 36000 -- 46000 cm$^{-1}$ using a modular time-of-flight mass spectrometer (TOF-MS). By irradiating a sample of trapped SrCl$^+$ molecular ions with a pulsed dye laser, X$
Hudson, Eric R., Kotochigova, Svetlana, Petrov, Alexander, Puri, Prateek, Schowalter, Steven J.   +4 more
core   +1 more source