Critically Evaluated Experimental Data of Carbenes and Carbene Analogues Table 8: Bond Lengths and Force Constants of Mx2 and Mxq Molecules in Ground State

2016 ◽  
Author(s):  
O.M. Nefedov ◽  
M.P. Egorov ◽  
A.I. Ioffe ◽  
L.G. Menchikov ◽  
P.S. Zuev ◽  
...  
Keyword(s):  
Experimental Data ◽  
Ground State ◽  
Force Constants ◽  
Bond Lengths

Ground states of conjugated molecules. XVII. The l.c.a.o. s.c.f. m.o. treatment of compounds containing nitrogen and oxygen

1970 ◽  
Vol 315 (1523) ◽  
pp. 457-464 ◽  
Keyword(s):  
Experimental Data ◽  
Ground State ◽  
Ground States ◽  
Resonance Integral ◽  
Conjugated Molecules ◽  
Bond Lengths ◽  
Conjugated Hydrocarbons ◽  
Good Account ◽  
The One ◽  
Good Agreement

In a recent paper (Dewar & Harget 1970) we described an l.c.a.o. s.c.f. m.o. treatment which gave an extremely good account of the ground-state properties of conjugated hydrocarbons. This treatment differed from the previous procedure used in this department, in that the one-electron core resonance integral B is evaluated using theMulliken approximation, B = KS . We now describe an extension of this treatment to conjugated molecules containing nitrogen or oxygen. Calculated heats of atomization and bond lengths are given for some nitrogen and oxygen compounds, and are in good agreement with experimental data.

N.M.R.-Studies of Bond Order in Azulene, Biphenylene and 1,6-Methano[10]annulene

1990 ◽  
Vol 43 (9) ◽  
pp. 1541 ◽  
Author(s):  
MJ Collins ◽  
S Sternhell ◽  
CW Tansey
Keyword(s):  
Experimental Data ◽  
Ground State ◽  
Bond Order ◽  
Membered Ring ◽  
Coupling Constants ◽  
Bond Orders ◽  
Bond Lengths ◽  
Theoretical Predictions ◽  
Electron Distributions ◽  
Good Agreement

The 4J(H-C-C-Me) coupling constants of methyl-substituted derivatives, probes of bond order, have been used to examine the ground-state π- electron distributions in azulene (1), biphenylene (2) and 1,6- methano [10] annulene (3). The experimental data obtained are in good agreement with theoretical predictions for biphenylene (2) and provide some evidence for π-electron disproportionation towards the five-membered ring in azulene (1). The bond orders in 1,6-methano [10] annulene (3) obtained in this work are at variance with those predicted on the grounds of bond lengths.

Ab-Initio and PCILO Calculations of Diamond Clusters and the Corresponding Saturated Hydrocarbons

1978 ◽  
Vol 33 (3) ◽  
pp. 358-365
Author(s):  
H. P. Waschi ◽  
H. Stoll ◽  
H. Preuß
Keyword(s):  
Experimental Data ◽  
Total Energy ◽  
Ab Initio ◽  
Closed Shell ◽  
Force Constants ◽  
Basis Sets ◽  
Saturated Hydrocarbons ◽  
Bond Lengths ◽  
Hartree Fock

AbstractClosed-shell diamond clusters and saturated hydrocarbons are investigated with PCILO and ab-initio Hartree-Fock using very small basis sets. The ab-initio distances for the C-C bonds differ by 5% or less, the PCILO distances by 2 to 2.5% from experimental data. The dependence of bond lengths and force constants on the cluster construction is studied. For selected molecules the effect of intermolecular rotations on the total energy is considered.

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

scholarly journals Calculations of the decay transitions of the modified Pöschl–Teller potential model via Bohr Hamiltonian technique

2017 ◽  
Vol 26 (11) ◽  
pp. 1750073 ◽  
Author(s):  
Nahid Soheibi ◽  
Majid Hamzavi ◽  
Mahdi Eshghi ◽  
Sameer M. Ikhdair
Keyword(s):  
Experimental Data ◽  
Ground State ◽  
Potential Model ◽  
Electric Quadrupole ◽  
Numerical Results ◽  
Transition Rates ◽  
Collective Hamiltonian

We calculate the eigenvalues and their corresponding eigenfunctions of the Bohr’s collective Hamiltonian with the help of the modified Pöschl–Teller (MPT) potential model within [Formula: see text]-unstable structure. Our numerical results for the ground state (g.s.) [Formula: see text] and [Formula: see text] band heads, together with the electric quadrupole [Formula: see text] transition rates, are displayed and compared with the available experimental data.

scholarly journals Study of sub-barrier fusion of 36S+50Ti,51V systems

2019 ◽  
Vol 223 ◽  
pp. 01013
Author(s):  
Giulia Colucci ◽  
Giovanna Montagnoli ◽  
Alberto M. Stefanini ◽  
Kouichi Hagino ◽  
Antonio Caciolli ◽  
...  
Keyword(s):  
Experimental Data ◽  
Comparative Study ◽  
Excitation Function ◽  
Ground State ◽  
Weak Coupling ◽  
Coupling Scheme ◽  
Excitation Functions ◽  
Coupled Channels ◽  
Barrier Distribution ◽  
Good Agreement

A detailed comparative study of the sub-barrier fusion of the two near-by systems 36S+50Ti,51V was performed at the National Laboratories of Legnaro (INFN). Aim of the experiment was the investigation of possible effects of the non-zero spin of the ground state of the 51V nucleus on the sub-barrier excitation function, and in particular on the shape of the barrier distribution. The results sh w that the two measured excitation functions are very similar down to the level of 20 - 30 μb. The same is observed for the two barrier distributions. Coupled-channels calculations have been performed and are in good agreement with the experimental data. This result indicates that the low-lying levels in 51V can be interpreted in the weak-coupling scheme, that is, 51V(I) = 50Ti(2+)⊗ p(1 f7/2).

Determination of hyperon properties through the variational method considering the hyperfine interaction

2019 ◽  
Vol 28 (10) ◽  
pp. 1950087 ◽  
Author(s):  
S. M. Moosavi Nejad ◽  
A. Armat
Keyword(s):  
Experimental Data ◽  
Wave Function ◽  
Ground State ◽  
Radiative Decay ◽  
Magnetic Moments ◽  
Wave Functions ◽  
Decay Widths ◽  
Free Parameters ◽  
Theoretical Results

Performing a fit procedure on the hyperon masses, we first determine the free parameters in the Cornell-like hypercentral potential between the constituent quarks of hyperons in their ground state. To this end, using the variational principle, we apply the hyperspherical Hamiltonian including the Cornell-like hypercentral potential and the perturbation potentials due to the spin–spin, spin–isospin and isospin–isospin interactions between constituent quarks. In the following, we compute the hyperon magnetic moments as well as radiative decay widths of spin-3/2 hyperons using the spin-flavor wave function of hyperons. Our analysis shows acceptable consistencies between theoretical results and available experimental data. This leads to reliable wave functions for hyperons at their ground state.

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