Model Calculations on the Energy Levels of Diatomic Anharmonic Oscillators: Relation to Hydrogen Bonding

1971 ◽  
Vol 49 (3) ◽  
pp. 505-510 ◽  
Author(s):  
A. Foldes ◽  
C. Sandorfy
Keyword(s):  
Hydrogen Bonding ◽  
Potential Function ◽  
Energy Levels ◽  
Vibrational Frequencies ◽  
Anharmonic Oscillators ◽  
Model Calculations ◽  
Anharmonicity Constants

Vibrational frequencies and anharmonicity constants for diatomic anharmonic oscillators are obtained by model calculations based on the conventional potential function[Formula: see text]

Metabolic and energy correlates of intracellular pH in progressive fatigue of squid (L. brevis) mantle muscle

1996 ◽  
Vol 271 (5) ◽  
pp. R1403-R1414 ◽  
Author(s):  
H. O. Portner ◽  
E. Finke ◽  
P. G. Lee
Keyword(s):  
Free Energy ◽  
Critical Velocity ◽  
Energy Levels ◽  
High Energy ◽  
Swimming Velocity ◽  
High Energy Phosphates ◽  
Energy Status ◽  
Intracellular Acidosis ◽  
Model Calculations

Squid (Lolliguncula brevis) were exercised at increasing swimming speeds to allow us to analyze the correlated changes in intracellular metabolic, acid-base, and energy status of the mantle musculature. Beyond a critical swimming velocity of 1.5 mantle lengths/s, an intracellular acidosis developed that was caused by an initial base loss from the cells, the onset of respiratory acidification, and, predominantly, octopine formation. The acidosis was correlated with decreasing levels of phospho-L-arginine and, thus, supported ATP buffering at the expense of the phosphagen. Monohydrogenphosphate, the actual substrate of glycogen phosphorylase accumulated, enabling glycogen degradation, despite progressive acidosis. In addition to octopine, succinate, and glycerophosphate accumulation, the onset of acidosis characterizes the critical velocity and indicates the transition to a non-steady-state time-limited situation. Accordingly, swimming above the critical velocity caused cellular energy levels (in vivo Gibbs free energy change of ATP hydrolysis) to fall. A minimal value was reached at about -45 kJ/mol. Model calculations demonstrate that changes in free Mg2+ levels only minimally affect ATP free energy, but minimum levels are relevant in maintaining functional concentrations of Mg(2+)-complexed adenylates. Model calculations also reveal that phosphagen breakdown enabled L. brevis to reach swimming speeds about three times higher than the critical velocity. Comparison of two offshore squid species (Loligo pealei and Illex illecebrosus) with the estuarine squid L.brevis indicates that the latter uses a strategy to delay the exploitation of high-energy phosphates and protect energy levels at higher than the minimum levels (-42 kJ/mol) characterizing fatigue in the other species. A more economical use of anaerobic resources and an early reduction in performance may enable L. brevis to tolerate more extreme environmental conditions in shallow estuarine waters and even hypoxic environments and to prevent a fatal depletion of energy stores.

scholarly journals Large Scale Shell Model Calculations of the Negative-Parity States Structure in 24Mg Nucleus

2021 ◽  
Vol 66 (4) ◽  
pp. 293
Author(s):  
A.A. Al-Sammarraie ◽  
F.A. Ahmed ◽  
A.A. Okhunov
Keyword(s):  
Shell Model ◽  
Large Scale ◽  
Transition Probabilities ◽  
Transition Probability ◽  
Energy Levels ◽  
Form Factors ◽  
Model Space ◽  
Negative Parity ◽  
Matrix Elements ◽  
Model Calculations

The negative-parity states of 24Mg nucleus are investigated within the shell model. We are based on the calculations of energy levels, total squared form factors, and transition probability using the p-sd-pf (PSDPF) Hamiltonian in a large model space (0 + 1) hW. The comparison between the experimental and theoretical states showed a good agreement within a truncated model space. The PSDPF-based calculations successfully reproduced the data on the total squared form factors and transition probabilities of the negative-parity states in 24Mg nucleus. These quantities depend on the one-body density matrix elements that are obtained from the PSDPF Hamiltonian. The wave functions of radial one-particle matrix elements calculated with the harmonic-oscillator potential are suitable to predict experimental data by changing the center-of-mass corrections.

The impact on the ring related vibrational frequencies of pyridine of hydrogen bonds with haloforms – a topology perspective

2019 ◽  
Vol 21 (4) ◽  
pp. 1724-1736 ◽  
Author(s):  
Enrico Benassi ◽  
Kamila Akhmetova ◽  
Haiyan Fan
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ring Structure ◽  
Vibrational Frequencies ◽  
Bonding System ◽  
Hydrogen Bonding System ◽  
The Impact

An intermolecular ring structure is identified for the hydrogen bonding system of pyridine and haloforms.

scholarly journals Computation of Opacities for Diatomic Molecules

1994 ◽  
Vol 146 ◽  
pp. 282-295 ◽  
Author(s):  
Robert L. Kurucz
Keyword(s):  
Distribution Function ◽  
Least Squares ◽  
Diatomic Molecules ◽  
Energy Levels ◽  
Published Data ◽  
Molecular Line ◽  
Model Calculations ◽  
Line List ◽  
Thomas Fermi ◽  
Atomic Lines

In this section I briefly describe my efforts to improve the atomic and molecular line data. This work is described in more detail in Kurucz (1992a). In subsequent sections I briefly describe three methods for computing opacity and the models and spectra that result from using them.My model calculations in the 1970s used the distribution-function line opacity computed by Kurucz (1979a,b) from the line data of Kurucz & Peytremann (1975). We had computedgfvalues for 1.7 million atomic lines for sequences up through nickel using scaled-Thomas-Fermi-Dirac wavefunctions and eigenvectors determined from least squares Slater parameter fits to the observed energy levels. We also collected all published data ong fvalues and included them in the line list whenever they appeared to be more reliable than the computed data (that work is ongoing, but I am running behind).

scholarly journals Shell-model calculations for the energy levels of theN=50isotones withA=80–87

1989 ◽  
Vol 40 (1) ◽  
pp. 389-398 ◽  
Author(s):  
Xiangdong Ji ◽  
B. H. Wildenthal
Keyword(s):  
Shell Model ◽  
Energy Levels ◽  
Model Calculations

Shell model calculations on energy levels in the shell (II)

1964 ◽  
Vol 56 ◽  
pp. 548-568 ◽  
Author(s):  
P.W.M. Glaudemans ◽  
G. Wiechers ◽  
P.J. Brussaard
Keyword(s):  
Shell Model ◽  
Energy Levels ◽  
Model Calculations
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