Results 261 to 270 of about 672,487 (304)

Ab initio Spectroscopic constants and the equilibrium geometry of HCCF

Chemical Physics Letters, 1993
Abstract An accurate equilibrium geometry has been obtained for HCCF by combination of experimental and ab initio data at the CCSD (T) level: r e (CH) = 1.0591 A, R 1e (CC) = 1.1961 A and R 2e (CF) = 1.2765 A. Calculated and experimental spectroscopic constants for various isotopomers of monofluoroacetylene compare well with each other and many
P. Botschwina, M. Oswald, J. Flügge, Ä. Heyl, R. Oswald   +4 more
openaire   +1 more source

Spectroscopic determination of the optical deformation-potential constant in semiconductors

Physical Review Letters, 1991
The optical deformation-potential constant, otherwise inaccessible in undoped materials, is measured in CdSe by optical spectroscopy with subpicosecond time resolution. The phonon-assisted transitions from B to A excitons occur with a decay time of 0.9 ps, determined by pump-and-probe experiments.
, Braun, , Rühle, , Trallero-Giner, , Collet   +3 more
openaire   +2 more sources

Rovibrational energies and spectroscopic constants for H2O−Ng complexes

Journal of Molecular Modeling, 2014
In this work, rovibrational energies and spectroscopic constants for the water -Ng complexes (Ng = He, Ne, Ar, Kr and Xe) were calculated through two different approaches (by solving the Nuclear Schrödinger equation and by applying the Dunham's method) and using two different potential energy curves (PEC).
Wiliam F, da Cunha, Rhuiago Mendes, de Oliveira, Luiz F, Roncaratti, João B L, Martins, Geraldo M, e Silva, Ricardo, Gargano   +5 more
openaire   +2 more sources

Universal scaling features of spectroscopic constants for diatomic systems

The Journal of Chemical Physics, 2006
Based on a new criterion that was proposed to search for the universality of spectroscopic constants for bound ground-state diatomics [R. H. Xie and P. S. Hsu, Phys. Rev. Lett. 96, 243201 (2006)], we have found universal scaling relations between spectroscopic constants of diatomic systems with s-, p-, and d-type valence-shell constituents.
Rui-Hua, Xie, Michael C, Heaven
openaire   +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.
CAZZOLI, GABRIELE, CLUDI, LINO, PUZZARINI, CRISTINA   +2 more
openaire   +3 more sources

Systematics of Spectroscopic Constants of Homonuclear Diatomic Molecules

Chemical Physics, 2007
Abstract A study has been made of the spectroscopic constants of homonuclear diatomic molecules to examine the possible existence of a universal potential energy function. Universal three-parameter potential energy function is defined. A compilation has been made of the best available data for dimers. Plots of certain dimensionless variables are made
exaly   +2 more sources

Spectroscopic determination of protein: Ligand binding constants

Journal of Chemical Education, 1987
A brief theoretical background for the spectroscopic treatment of protein-ligand interactions and a procedure to determine binding constants using absorption or fluorescence measurements.
Aydin Orstan, John F. Wojcik
openaire   +1 more source

Spectroscopic constants of the Kolos-Wolniewicz potential for H2

Journal of Molecular Spectroscopy, 1966
Abstract Recently Kolos and Wolniewicz used an 80-term electronic wave function in an accurate variational calculation of the H 2 ground-state potential. For this potential the coefficients in power series expansions about the minimum are here determined.
Charles L. Beckel, Joseph P. Sattler
openaire   +1 more source

Calculated Spectroscopic Constants and the Equilibrium Geometry of HCNH+

Journal of Molecular Spectroscopy, 1994
Abstract An accurate equilibrium geometry has been determined for HCNH + by combination of experimental B 0 values with α i values obtained from large-scale CCSD(T) calculations: r le (CH)1.0779(2) A, R e (CN) 1.1340(1) A, and r 2e (NH) = 1.0123(3) A.
P. Botschwina, A. Heyl, M. Horn, J. Flugge   +3 more
openaire   +1 more source

Spectroscopic constants and potential energy curves for TaH

Journal of Molecular Spectroscopy, 1991
Abstract Spectroscopic constants and potential energy curves of 21 electronic states of the diatomic TaH are computed using complete active space multiconfiguration self-consistent field (CASSCF) followed by second-order configuration interaction (SOCI) calculations.
W. Cheng, K. Balasubramanian
openaire   +1 more source