Results 261 to 270 of about 129,793 (295)

II—Molecular Constants From Spectroscopic Data

Journal of Fluids Engineering, 1948
Abstract A brief discussion is given of how from the study of molecular spectra those molecular constants can be obtained that are of importance for the calculation of thermodynamic functions of gases in the ideal gaseous state. Subsequently, the existing data are reviewed for the specific gases at present under consideration by the ASME
openaire   +1 more source

Spectroscopic parameter and molecular constant investigations for low‐lying electronic states of P ion

International Journal of Quantum Chemistry, 2012
AbstractThe potential energy curves (PECs) of three low‐lying electronic states of P ion, X2Πu, A2Σ, and B2Σ, have been studied using the full valence complete active space self‐consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach and MRCI with Davidson correction
Jie‐Min Wang, Heng‐Qiang Feng, Jin‐Feng Sun   +2 more
openaire   +1 more source

Spectroscopic parameter and molecular constant investigations for low-lying electronic states of P2 molecule

Computational and Theoretical Chemistry, 2011
Abstract The potential energy curves (PECs) of four low-lying electronic states of the P 2 molecule, X 1 Σ g + , a 3 Σ u + , b ′ 3 Σ u - and A 1 Π g , have been studied using the full valence complete active space self-consistent field (CASSCF) method followed
Jin-Feng Sun, Jie-Min Wang, De-Heng Shi
openaire   +1 more source

Higher order molecular spectroscopic constants and dipole moment derivatives for diatomic alkali halides

Canadian Journal of Physics, 1982
Higher order molecular spectroscopic constants γe and βe are calculated for diatomic alkali halide molecules using new polarizabilities derived recently from the Seitz–Ruffa (SR) energy level analysis. The results for 20 alkali halide diatomic molecules are obtained using the Rittner potential and three forms of repulsion, viz.
J. Shanker, H. B. Agrawal
openaire   +1 more source

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.
openaire   +1 more source

Ground state spectroscopic constants of H15NCS, HN13CS, and HNC34S, and the molecular structure of isothiocyanic acid

Journal of Molecular Spectroscopy, 1980
Abstract The rotational spectrum of isothiocyanic acid was measured for the isotopically enriched species H15NCS and HN13CS as well as HNC34S in natural abundance. In the frequency range from 8 to 240 GHz the a-type R-branch transitions were measured for all three isotopic species.
Koichi Yamada, Manfred Winnewisser, Gisbert Winnewisser, L.B Szalanski, M.C.L Gerry   +4 more
openaire   +1 more source

Spectroscopic studies on molecular association: Structures of some o-hydroxylbenzenesulfonanilides and determination of acidity constants

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 1995
Abstract The molecular association structures of some o-hydroxylbenzenesulfonanilides (HBSAs) are discussed by examining the IR and electronic absorption spectra. The tendencies of HBSA molecules to associate are totally different and it is shown that steric hindrance is an important factor in preventing HBSA molecules from associating with each ...
Xiaolin Sun, Min Xin, Zhe Li
openaire   +1 more source

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
openaire   +1 more source

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
openaire   +1 more source

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
openaire   +1 more source