Results 271 to 280 of about 3,951,961 (299)

Molecular constants at ground state of HD16O (H16OD) obtained from spectroscopic method

2016
This chapter provides the molecular constants for ground state of triatomic HD16O (H16OD) molecule measured using spectroscopic method and theoretical calculation.
G. Guelachvili, N. Picqué
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Determination of Thermodynamics Constant of Interaction among of Atenolol and Metoprolol with Human Serum Albumin: Spectroscopic and Molecular Modeling Approaches

Russian Journal of Physical Chemistry A, 2021
Interaction of atenolol (Atn) and metoprolol (Met) beta-blocker drugs with human serum albumin (HSA) at pH 7.4 was investigated by UV–Vis spectroscopy and molecular modeling methods. In addition, the binding interaction information of Atn and Met with HSA practicaly of binding constant (Kb) were determined by the UV–Vis absorption titration at body ...
Arastou Raoufi, Mahmoud Ebrahimi, Mohammad Reza Bozorgmehr   +2 more
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The use of singular value decomposition in the fitting of molecular constants to spectroscopic data

Journal of Molecular Spectroscopy, 1990
Abstract Molecular spectroscopy aims at determining molecular parameters from spectroscopic data. The system of linear equations, the conditional equations, connecting the parameters and the experimental data is frequently nearly singular because some of the parameters are not too well defined by the experiment.
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Spectroscopic Parameter and Molecular Constant Investigations on X2Σ+ and A2Πi States of 12C14N, 12C15N, 13C14N and 13C15N Species

Computational and Theoretical Chemistry, 2010
Abstract The potential energy curves of X 2 Σ + and A 2 Π i states of CN radical have been investigated using the complete active space self-consistent-field method followed by the highly accurate valence internally contracted multireference configuration interaction approach in combination with the cc-pV5Z basis set.
Deheng Shi, Zhu Zunlue, Jinfeng Sun
exaly   +2 more sources

Multireference configuration interaction study on spectroscopic parameters and molecular constants of PO and PO⁺

International Journal of Quantum Chemistry, 2011
AbstractThe highly accurate valence internally contracted multireference configuration interaction (MRCI) approach has been employed to investigate the potential energy curves (PECs) for the X2Π, b4Σ−, C2Σ− states of PO and the X1Σ+ state of PO+. For these electronic states, the spectroscopic parameters of the isotopes (P16O, P18O, P16O+, and P18O ...
Jin‐Feng Sun, Jie‐Min Wang, De‐Heng Shi   +2 more
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Studies in Molecular Structure. V. Computed Spectroscopic Constants for Selected Diatomic Molecules of the First Row

The Journal of Chemical Physics, 1961
Limited LCAO MO functions were computed for several diatomic molecules at four different values of the internuclear distance near Re, and the corresponding total energies fitted to a third degree polynomial in R. Spectroscopic constants ωe, ωexe, Be, αe, Re, ke were derived from the resulting potential curve and compared to observed values.
S. Fraga, B. J. Ransil
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Electronic structure and molecular spectroscopic constants of ScN and ScP investigated by several quantum chemistry methods

Molecular Physics, 2003
The electronic structure of the ScN and ScP molecules is a subject of controversy and turns out to be a challenging problem in quantum chemistry. We show that the ground-state electronic structure for both molecules depends critically on the choice of methods used which incorporate different ways of accounting for electron correlation.
ABDELALI DAOUDI, MOHAMED FILALI BABA, SOUAD ELKHATTABI, FRANÇOIS ROGEMOND, HENRY CHERMETTE   +4 more
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Configuration interaction calculations of positron binding to molecular oxides and hydrides and its effect on spectroscopic constants

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2008
Abstract Ab initio multireference single- and double-excitation configuration interaction (MRD-CI) calculations have been carried out for magnesium oxide (MgO) and lithium oxide (LiO) and their positronic complexes. These results are compared with previous theoretical data obtained earlier for beryllium oxide (BeO) and the series of alkali hydrides ...
Robert J. Buenker, Heinz-Peter Liebermann   +1 more
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MRCI study on the spectroscopic parameters and molecular constants of the X1Σ+, a3Σ+, A1Π and C1Σ− electronic states of the SiO molecule

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012
The potential energy curves (PECs) of the X(1)Σ(+), a(3)Σ(+), A(1)Π and C(1)Σ(-) electronic states of the SiO molecule are studied using an ab initio quantum chemical method. The calculations have been made employing the complete active space self-consistent field (CASSCF) method, which is followed by the valence internally contracted multireference ...
Deheng, Shi, Wentao, Li, Jinfeng, Sun, Zunlue, Zhu   +3 more
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Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives

Journal of the Chemical Society, Faraday Transactions 2, 1987
The evaluation of analytic gradients and higher derivatives has had a tremendous impact on quantum chemistry. Although self-consistent field (SCF) first derivatives and higher derivatives are now routinely evaluated as ‘black-box’ procedures, derivatives of correlated wavefunctions are not.
Nicholas C. Handy, Jeffrey F. Gaw, Emmanuel D. Simandiras   +2 more
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