Results 21 to 30 of about 163,188 (284)

Determination of spectroscopic constants from rovibrational configuration interaction calculations

The Journal of Chemical Physics, 2022
Rotational constants and centrifugal distortion constants of a molecule are the essence of its rotational or rovibrational spectrum (e.g., from microwave, millimeter wave, and infrared experiments). These parameters condense the spectroscopic characteristics of a molecule and, thus, are a valuable resource in terms of presenting and communicating ...
Dennis F. Dinu, Martin Tschöpe, Benjamin Schröder, Klaus R. Liedl, Guntram Rauhut   +4 more
openaire   +3 more sources

MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of 90Zr16O [PDF]

, 2018
Zirconium oxide(ZrO) is an important astrophysical molecule that defines the S-star classification class for cool giant stars. Accurate, empirical rovibronic energy levels, with associated labels and uncertainties, are reported for 9 low-lying electronic
Bennett, Aphra F V, Borsovszky, Jasmin, Csaszar, Attila G, Furtenbacher, Tibor, Goodhew, Katie L, Martin, Alfie D J, McKemmish, Laura K, Sheppard, Samuel, Singh, Amrik, Sturgeon, Callum A J, Tennyson, Jonathan   +10 more
core   +2 more sources

Theoretical Calculation of Ca^q+ (q = 0, 1, 2) Interacting with a Krypton Atom: Electronic Structure and Vibrational Spectra Association

Atoms
The potential energy curves and spectroscopic constants of the ground and several low-lying excited states of the Caq+-Kr (q = 0, 1, 2) van der Waals complexes were investigated using one- and two-electron pseudopotential approaches.
Wissem Zrafi, Mohamed Bejaoui, Hela Ladjimi, Jamila Dhiflaoui, Hamid Berriche   +4 more
doaj   +1 more source

Ultracold molecules: new probes on the variation of fundamental constants

, 2009
Ultracold molecules offer brand new opportunities to probe the variation of fundamental constants with unprecedented sensitivity. This paper summarizes theoretical background and current constraints on the variation of fine structure constant and ...
Chin, Cheng, Flambaum, V. V., Kozlov, M. G.   +2 more
core   +1 more source

Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest

Atoms
A high-level ab initio characterization and formation of diaminomethane (DAM), the simplest geminal diamine, is presented to support its spectroscopic detection and astrochemical relevance in the interstellar medium.
Pravi Mishra, Parmanand Pandey, Rachana Singh, Manisha Yadav, Shivani, Aftab Ahamad, Alka Misra, Amritanshu Shukla, Poonam Tandon   +8 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

Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces [PDF]

, 1989
Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces.
A Bunge, AD McLean, AD McLean, BC Garrett, BC Garrett, BC Garrett, BH Lengsfield, BO Roos, BO Roos, CF Bender, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, CW Bauschlicher, DM Cooper, DM Neumark, DM Neumark, DP Chong, DW Schwenke, DW Schwenke, FB Brown, FB Brown, FW Bobrowicz, H-J Werner, H-J Werner, HB Schlegel, HF Schaefer, I Shavitt, J Almlöf, J Almlöf, J Berkowitz, JA Pople, JN Murrell, K Jankowski, KP Huber, LR Kahn, M Desouter-Lecomte, MJ Frisch, MRA Blomberg, P Pulay, P Saxe, P Saxe, PEM Siegbahn, PEM Siegbahn, PEM Siegbahn, PEM Siegbahn, PJ Knowles, R Ahlrichs, R Grice, RC Raffenetti, RD Cowan, RJ Bartlett, RJ Bartlett, RJ Bartlett, RJ Buenker, RJ Gdantiz, RJ Harrison, RL Martin, See for example the volume of Chem. Rev., SF Boys, SR Langhoff, SR Langhoff, SR Langhoff, SR Langhoff, W Müller, WD Laidig, WJ Hehre   +72 more
core   +2 more sources

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
doaj   +1 more source

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
doaj   +1 more source

Molecular ion trap-depletion spectroscopy of BaCl$^+$

, 2011
We demonstrate a simple technique for molecular ion spectroscopy. BaCl$^+$ molecular ions are trapped in a linear Paul trap in the presence of a room-temperature He buffer gas and photodissociated by driving an electronic transition from the ground X$^1 ...
Chen, Kuang, Hudson, Eric R., Kotochigova, Svetlana, Petrov, Alexander, Rellergert, Wade G., Schowalter, Steven J., Sullivan, Scott T.   +6 more
core   +1 more source