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On the possibility of hybrid chalcogenide perovskite photovoltaics.

Faraday Discuss
Wu R, Acton JJ, Wang S, Ganose AM.
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Spectroscopic Constants and Molecular Properties of Diatomic Carbides

Journal of Molecular Spectroscopy, 2004
Abstract Spectroscopic constants and molecular properties of the diatomic carbides BeC, BC + , BC, NaC, and MgC in their ground states have been studied in detail using hybrid HF/DF B3LYP method. The effect of basis set on spectroscopic constants and molecular properties have been studied systematically with the improvement of the quality of the ...
A K Das
exaly   +2 more sources

Spectroscopic Constants and Molecular Properties of AlC and SiC in Their Ground State

Computational and Theoretical Chemistry, 2003
Abstract Spectroscopic constants and molecular properties of monocarbides AlC and SiC have been studied in their ground state using hybrid HF/DF B3LYP method. The effect of basis set on the spectroscopic constants and molecular properties has been discussed.
A K Das
exaly   +2 more sources

Microwave Spectrum of P14N and P15N: Spectroscopic Constants and Molecular Structure

Journal of Molecular Structure, 2006
Abstract In the present work the J +1← J , with J =1–3, 6, 7, 10–16, rotational transitions of P 14 N and the J +1← J , with J =1, 2, 7, 8, 10–14, rotational transitions of P 15 N have been observed in the millimeter- and submillimeter-wave region.
Cristina Puzzarini, Gabriele Cazzoli
exaly   +4 more sources

Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical [PDF]

International Journal of Molecular Sciences, 2012
The potential energy curves (PECs) of X2Σ+, A2Πr and B2Σ+ states of BeF radical have been investigated using the complete active space self-consistent-field (CASSCF) method, followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach at the correlation-consistent basis sets, cc-pV5Z for Be and ...
Zhu, Zun Lue, Song, Qing Peng, Kou, Su Hua, Lang, Jian Hua, Sun, Jin Feng   +4 more
exaly   +3 more sources

The Database of Spectroscopic Constants of Diatomic Molecules (DSCDM): A Dynamic and User-Friendly Interface for Molecular Physics and Spectroscopy

Journal of Molecular Spectroscopy, 2023
Jesús Pérez-Ríos
exaly   +2 more sources

Molecular screening and spectroscopic constants

International Journal of Quantum Chemistry, 2009
The use of a semi-empirically determined orbital exponent is investigated in a 4-electron energy calculation of LiH. The results are compared to those of a 2-electron calculation by the same semi-empirical method. Selected spectroscopic constants are also calculated from the energy dependence upon internuclear distance.
Jess Thompson, Michael Povich, Boris Musulin   +2 more
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Theoretical Study of Spectroscopic Constants and Molecular Properties of Diatomic Anions Using B3LYP Method

Computational and Theoretical Chemistry, 2003
Abstract Structure, spectroscopic constants and molecular properties of selected diatomic anions in their ground states have been studied in detail using HF/DF B3LYP method. The consistency of the calculated values of spectroscopic constants and molecular properties has been tested using four basis sets with improved quality.
A K Das
exaly   +2 more sources

Interpolated values of spectroscopic constants of asymmetric alkali molecules and molecular ions

The Journal of Chemical Physics, 1975
With a very simple interpolation procedure, a number of fundamental spectroscopic constants (ground-state energies, equilibrium distances, force constants, and frequencies) for asymmetric alkali molecules and alkali molecular ions are estimated, starting from the corresponding values of the symmetric molecules and ions.
P. Cavaliere, G. Ferrante, L. Lo Cascio
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