FORBIDDEN TRANSITIONS IN DIATOMIC MOLECULES: I. THE QUADRUPOLE ROTATION–VIBRATION SPECTRUM OF H2

1950 ◽  
Vol 28a (2) ◽  
pp. 144-152 ◽  
Author(s):  
G. Herzberg
Keyword(s):  
Ground State ◽  
Vibration Spectrum ◽  
Diatomic Molecules ◽  
Electronic Ground State ◽  
Forbidden Transitions ◽  
Vibrational Constants ◽  
Electronic Ground

Four lines of the 2–0 band and four lines of the 3–0 band of the quadrupole rotation–vibration spectrum of H2 have been observed and measured using effective absorbing paths of 10 to 50 km. atm. From this spectrum improved values of the rotational and vibrational constants of H2 in its electronic ground state have been obtained.

FORBIDDEN TRANSITIONS IN DIATOMIC MOLECULES: V. THE ROTATION–VIBRATION SPECTRUM OF THE HYDROGEN-DEUTERIDE (HD) MOLECULE

1960 ◽  
Vol 38 (6) ◽  
pp. 806-818 ◽  
Author(s):  
R. A. Durie ◽  
G. Herzberg
Keyword(s):  
Ground State ◽  
Close Agreement ◽  
Vibration Spectrum ◽  
Linear Extrapolation ◽  
Hydrogen Deuteride ◽  
Low Intensity ◽  
Normal Series ◽  
Forbidden Transitions ◽  
Concave Grating ◽  
Electronic Ground

The 1–0, 2–0, and 3–0 rotation–vibration bands of HD have been observed with a PbS infrared grating spectrometer and the 3–0 and 4–0 bands have been photographed with a 21-ft concave grating spectrograph. From these spectra precise values of the vibrational and rotational constants of HD in its electronic ground state have been determined. The variation of Bv and ΔG with v is similar to that recently established for H2, that is, the values for v = 0 and 1 are markedly above the values corresponding to a linear extrapolation of the subsequent points. This leads to an uncertainty in the ωe and Be values which is much greater than that of the ΔG and Bv values. The (very low) intensity of the rotation–vibration spectrum of HD is in close agreement with that predicted. The decrease of intensity in going from 1–0 to 4–0 is strikingly slow, far slower than in a normal series of fundamental and overtone bands. This also is in qualitative agreement with theoretical expectation for a molecule like HD which does not have a dipole moment in its equilibrium position.

Simplified Non-Empirical Unrestricted Hartree-Fock Approximation (SUHF) for the Calculation of Electronic Ground State Properties of Molecules with Closed and Open Valence Shells. II. Diatomic Molecules

1993 ◽  
Vol 48 (7) ◽  
pp. 834-840
Author(s):  
Wolfhard Koch ◽  
Klaus Neymeyr ◽  
Markus Pernpointner ◽  
Barbara Schaper ◽  
Klaus Strecker
Keyword(s):  
Ground State ◽  
Diatomic Molecules ◽  
Electronic Ground State ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Atomic Spin ◽  
Hartree Fock ◽  
Total Energies ◽  
Simplified Procedure ◽  
Electronic Ground

Abstract A comparison of numerical Simplified Unrestricted Hartree-Fock (SUHF) results (electronic ground state configurations, total energies, first ionization potentials, atomic charges, atomic spin densities of diatomic molecules) with those of equivalent standard calculations suggests the applicability of the non-empirical but drastically simplified procedure. SUHF may even approach ab initio quality obtained with simple (STO-3G) contracted Gaussian basis sets.

ChemInform Abstract: TRIPLET ELECTRONIC GROUND STATE OF TRIMETHYLENEMETHANE

1974 ◽  
Vol 5 (33) ◽  
pp. no-no
Author(s):  
DAVID R. YARKONY ◽  
HENRY F. III SCHAEFER
Keyword(s):  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground

Consistent characterization of the electronic ground state of Iron (II) Phthalocyanine from valence and core-shell electron spectroscopy

2021 ◽  
Author(s):  
Jonathan Laurent ◽  
John Bozek ◽  
Marc BRIANT ◽  
Pierre Carcabal ◽  
Denis Cubaynes ◽  
...  
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Electron Spectroscopy ◽  
Organometallic Compound ◽  
Electronic Ground State ◽  
Core Shell ◽  
Shell Electron ◽  
Phthalocyanine Molecule ◽  
Electronic Ground

We studied the Iron (II) Phthalocyanine molecule in the gas-phase. It is a complex transition organometallic compound, for which, the characterization of its electronic ground state is still debated more...

RKR Potentials of 14N16O and 16OH Molecules in the Electronic Ground State

2020 ◽  
Vol 128 (12) ◽  
pp. 1921-1926
Author(s):  
Yu. G. Borkov ◽  
O. N. Sulakshina ◽  
S. V. Kozlov ◽  
T. I. Velichko
Keyword(s):  
Ground State ◽  
Electronic Ground State ◽  
Electronic Ground
Sign in / Sign up

Export Citation Format

Share Document