Vibronic analysis of the spectrum of Br2CS

1985 ◽  
Vol 63 (7) ◽  
pp. 1418-1423 ◽  
Author(s):  
B. Simard ◽  
R. P. Steer
Keyword(s):  
Dissociation Energy ◽  
Ground State ◽  
Emission Spectra ◽  
Vibrational Frequencies ◽  
Plane Angle ◽  
Fluorescence Excitation ◽  
Out Of Plane ◽  
Vibronic Analysis

[Formula: see text] fluorescence excitation and emission spectra of Br2CS have been recorded. A vibronic analysis shows that the molecule is non-planar in the [Formula: see text] state with an equilibrium out-of-plane angle of 13° and a barrier to inversion of l64 cm−1. Upper state vibrational frequencies of modes 1, 2, 3, 4, and 6 have been obtained. Comparisons with other tetraatomic thiocarbonyls support the assignments. A ground state C—Br dissociation energy of 52.3 kcal mol−1 has been obtained from the onset of diffuseness in the [Formula: see text] spectra. A search for phosphorescence proved unsuccessful.

High-resolution emission spectra of MgH and MgD in the 600 to 850 nm wavelength region

1978 ◽  
Vol 56 (6) ◽  
pp. 767-779 ◽  
Author(s):  
Walter J. Balfour ◽  
Bo Lindgren
Keyword(s):  
High Resolution ◽  
Excellent Agreement ◽  
Dissociation Energy ◽  
Ground State ◽  
Wavelength Region ◽  
Emission Spectra ◽  
Condon Factors ◽  
Reported Data ◽  
Dc Arc ◽  
Franck Condon

The emission spectra from a magnesium dc arc in hydrogen or deuterium have been photographed at high resolution from 600 to 850 nm. Thirteen new bands of MgH and 18 of MgD in the B′2Σ+–X2Σ+ system have been identified and complete rotational analyses have been performed. Term values have been obtained for all bound ground state rotational levels of MgH for ν = 4–9 and MgD for ν = 6–13 and limiting curves of dissociation have been used to determine the dissociation energy of MgH. The experimental value, D00″(MgH) = 1.27 ± 0.03 eV is in excellent agreement with theory. The ground state RKR potential curve and Franck–Condon factors for the B′–X system are reported. Data on the isotopic molecules 25MgH, 26MgH, 25MgD, and 26MgD have also been obtained.

MO-Theoretical Studies on a Model Complex for Deoxymyoglobin

1998 ◽  
Vol 53 (9) ◽  
pp. 755-765
Author(s):  
Christian Kollma ◽  
Sighart F. Fischer ◽  
Michael C. Böhm
Keyword(s):  
High Spin ◽  
Ground State ◽  
High Spin State ◽  
Open Shell ◽  
Spin States ◽  
Hartree Fock ◽  
Intermediate Spin ◽  
Model Complex ◽  
Out Of Plane ◽  
Overlap Method

AbstractThe origin of the displacement of the Fe atom in deoxymyoglobin with respect to the porphyrin plane in the high-spin state is examined by a qualitative molecular orbital (MO) analysis on the extended Hückel level. We find that attachment of a fifth ligand (imidazole in our model complex) to Fe(II)porphyrin favors the out-of-plane shift due to a strengthening of the bonding interaction between Fe and the nitrogen of the imidazole ligand. This results in a high-spin (5 = 2) ground state with Fe shifted out-of-plane for the five-coordinate complex instead of an intermediate spin ground state (5 = 1) with Fe lying in the plane for four-coordinate Fe(II)porphyrin. The relative energies of the different spin states as a function of the distance between Fe and the porphyrin plane are evaluated using an ROHF (restricted open shell Hartree-Fock) version of an INDO (intermediate neglect of differential overlap) method. We observe a level crossing between high-spin and intermediate spin states whereas the low-spin (5 = 0) state remains always higher in energy.

Magnetic quantum oscillations in doped antiferromagnets

2017 ◽  
Vol 31 (25) ◽  
pp. 1745015
Author(s):  
V. V. Kabanov
Keyword(s):  
Magnetic Field ◽  
Polar Angle ◽  
Two Dimensional ◽  
Plane Angle ◽  
Arbitrary Direction ◽  
Magnetization Direction ◽  
Quantum Oscillations ◽  
Out Of Plane ◽  
Plane Direction ◽  
Magnetic Quantum Oscillations

Energy spectrum of electrons (holes) doped into two-dimensional (2D) antiferromagnetic (AF) semiconductors is quantized in an external magnetic field of arbitrary direction. A peculiar dependence of de Haas–van Alphen (dHvA) magneto-oscillation amplitudes on the azimuthal in-plane angle from the magnetization direction and on the polar angle from the out-of-plane direction is found. The angular dependence of the amplitude is different if the measurements are performed in the field above and below of the spin-flop field.

Reply to comment on “A MRCI PS and CASSCF study of the ground state MgO dissociation energy”

1993 ◽  
Vol 205 (4-5) ◽  
pp. 484-486 ◽  
Author(s):  
I. Garcia Cuesta ◽  
A. Sánchez de Merás ◽  
I. Nebot Gil
Keyword(s):  
Dissociation Energy ◽  
Ground State

Overcoming the out-of-plane bending issue in an aromatic hydrocarbon: the anharmonic vibrational frequencies of c-(CH)C3H2+

2020 ◽  
Vol 22 (23) ◽  
pp. 12951-12958 ◽  
Author(s):  
Brent R. Westbrook ◽  
Weston A. Del Rio ◽  
Timothy J. Lee ◽  
Ryan C. Fortenberry
Keyword(s):  
Aromatic Hydrocarbon ◽  
Infrared Emission ◽  
Vibrational Frequencies ◽  
Out Of Plane ◽  
Plane Bending

Two vibrational frequencies for this molecule correlate with observed but unknown interstellar infrared emission features.

Spectroanalytical Parameters of Fungal Metabolites. IV. Moniliformin

1974 ◽  
Vol 57 (6) ◽  
pp. 1392-1396 ◽  
Author(s):  
J A Lansden ◽  
R J Clarkson ◽  
W C Neely ◽  
R J Cole ◽  
J W Kirksey
Keyword(s):  
Low Temperature ◽  
Aqueous Solutions ◽  
Ambient Temperature ◽  
Emission Spectrum ◽  
Potassium Salt ◽  
Emission Spectra ◽  
Fungal Metabolites ◽  
Fungal Metabolite ◽  
Fluorescence Excitation ◽  
Phosphorescence Emission

Abstract The spectral data for a novel fungal metabolite, moniliformin (potassium salt of 1-hydroxycyclobut- 1-ene-3,4-dione), are reported. The corrected ambient temperature fluorescence excitation and emission spectra are given and the quantum efficiency is calculated to be 5.32 × 10舓3. The uncorrected low temperature phosphorescence emission spectrum and lifetime are also reported. Other physical data are given to support spectral evidence that the molecule exists as a dimer in aqueous solutions.

Band intensity parameters and ground state dissociation energy of CS radical

1982 ◽  
Vol 52 (1) ◽  
pp. 19-23
Author(s):  
M. Ramjee ◽  
M. L. P. Rao ◽  
D. V. K. Rao ◽  
P. T. Rao
Keyword(s):  
Dissociation Energy ◽  
Ground State ◽  
Band Intensity ◽  
Intensity Parameters ◽  
State Dissociation

Vibrational analysis of the low resolution absorption spectra of BrClCS and Br2CS

1988 ◽  
Vol 66 (3) ◽  
pp. 359-366 ◽  
Author(s):  
B. Simard ◽  
R. P. Steer ◽  
R. H. Judge ◽  
D. C. Moule
Keyword(s):  
Absorption Spectra ◽  
Room Temperature ◽  
Vibrational Analysis ◽  
Vibrational Frequencies ◽  
Low Resolution ◽  
Barrier Heights ◽  
Vibrational Levels ◽  
Out Of Plane ◽  
The Given

The [Formula: see text] absorption spectra of BrClCS and Br2CS have been photographed under low resolution at room temperature. The electronic origins of BrClCS and Br2CS have been placed at 17116 and 16859 cm−1, respectively. Vibronic analyses show that the molecules are non-planar in their ā states. By fitting quadratic–Gaussian and quadratic–quartic double-minimum potentials to the observed vibrational levels of the out-of-plane manifolds, the equilibrium out-of-plane angles and the barrier heights to molecular inversion have been estimated to be 25 ± 1 deg and 541 ± 10 cm−1 for BrClCS, and 17.5 ± 1 deg and 524 ± 10 cm−1 for Br2CS. In the case of BrClCS, all six ā state vibrational frequencies have been obtained. In the case of Br2CS, only modes 1 (C—S stretch), 2 (symmetric C—Br stretch), 3 (in-plane Br—C—Br scissor), and 4 (out-of-plane bend) are active in the spectrum. Comparisons with other tetraatomic thiocarbonyls support the given assignments.

Spectra of the 1:1 and 3:1 solid complexes of coronene-TCNQ

1977 ◽  
Vol 55 (21) ◽  
pp. 3712-3716 ◽  
Author(s):  
Kim Doan Truong ◽  
André D. Bandrauk
Keyword(s):  
Charge Transfer ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Ground State ◽  
Electronic Absorption Spectra ◽  
Charge Transfer Band ◽  
Out Of Plane ◽  
The Individual ◽  
A Charge ◽  
Solid Complexes

Two new solid TCNQ complexes have been isolated, coronene–TCNQ 1:1 and 3:1. The infrared and electronic absorption spectra are presented for the two different stoichiometries. From these spectra we infer that the complexes are covalent in the ground state with a charge transfer band appearing at 730 nm. The out of plane vibrations of the individual molecules are noticeably perturbed upon complexation.

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