Interrelation of Dissociation Energy and Inter-nuclear Distance for some Simple Di-Atoms in Ground States

Nature ◽  
1939 ◽  
Vol 144 (3641) ◽  
pp. 285-286 ◽  
Author(s):  
C. H. DOUGLAS CLARK
Keyword(s):  
Dissociation Energy ◽  
Ground States

Theoretical Study of the Dissociation and Isomerization of NCS

2003 ◽  
Vol 217 (3) ◽  
pp. 255-264 ◽  
Author(s):  
M. Diehr ◽  
G. Chambaud ◽  
H.-J. Werner
Keyword(s):  
Excited States ◽  
Dissociation Energy ◽  
Ground State ◽  
Spectroscopic Data ◽  
Large Scale ◽  
Theoretical Study ◽  
Ground States ◽  
Electronic Ground State ◽  
Barrier Heights ◽  
Electronic Ground

AbstractLarge scale MRCI calculations have been performed to study the electronic ground state and low-lying excited states of the NCS molecule and its isomers. The isomer CNS is found to be stable and linear. It lies 1.29 eV higher in energy than NCS, while CSN has a much higher energy and is unstable. The dissociation energy of the NCS isomer has been calculated to be 4.25 eV. The isomerization paths between the 2Π ground states of both isomers have been mapped by CASSCF and MRCI calculations. The barriers for the NCS → CNS isomerization in 2A′ and 2A″ symmetry have cyclic forms and the barrier heights have been calculated to be 2.71 eV and 2.44 eV, respectively (MRCI). For both isomers, the collinear dissociation paths to the (diatomic + atom) fragments have been investigated by CASSCF calculations. Spectroscopic data are given for the X2Π ground state and for the A2Σ+ state of CNS. The results are compared with the valence isoelectronic system NCO.

Rotational analysis of the A-X and B-X systems of AuBe and AuMg

1965 ◽  
Vol 287 (1409) ◽  
pp. 240-258 ◽  
Keyword(s):  
Dissociation Energy ◽  
Thermal Emission ◽  
Ground States ◽  
Rotational Analysis ◽  
Kcal Mole ◽  
Electronic Band ◽  
Vibrational Levels ◽  
Two Systems

Electronic band systems of the gaseous molecules AuBe and AuMg may be observed in thermal emission or in absorption at temperatures around 2000 °C. The rotational analysis of bands of two systems of each molecule has been carried out. The ground states are 2 Σ + states, correlating with Au 2 S 1/2 and Be 1 S 0 or Mg 1 S 0 . The upper states are Ω = 1/2 states derived from Au 2 D 2 1/2 and Be 1 S 0 or Mg 1 S 0 . All the upper states show appreciable Ω-doubling. The following constants (cm-1) have been obtained: state Too A(7j Be 10® a re (A-) (i) AuBe Bh 18956-68 622-28 0-47944 4-34 2-0199 A$ 17194-88 647-57 0-49264 4-63 1-9927 X*E+ 0 600-63 0-46074 4-00 2-0605 (ii) AuMg B 19507-52 — [0-14043] — [2-3695] Ah 18409-05 — [0-14201] — [2-3562] X 2E+ 0 306-10 0-13214 0-73 2-4427 Figures in parentheses refer to v = 0. The vibrational levels in the upper states of AuBe converge rather rapidly, but only a rough estimate of the dissociation energy can be obtained: this is D 0 0 AuBe) ~ 67 kcal/mole.

ON THE DISSOCIATION OF PbF AND BiF MOLECULES

1965 ◽  
Vol 43 (5) ◽  
pp. 829-835 ◽  
Author(s):  
Ran B. Singh ◽  
D. K. Rai
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Function ◽  
Dissociation Energy ◽  
Ground States ◽  
Potential Energy Curves ◽  
Empirical Potential ◽  
Dissociation Energies

True potential energy curves have been calculated for the A and X states of BiF and PbF molecules using the Rydberg–Klein–Rees (R.K.R.) method as modified by Vanderslice et al. It has already been shown that by fitting an empirical potential function to the actual potential (R.K.R.) curve of a state we can obtain an idea of the correct dissociation energy of the molecule in that particular state. The three-parameter Lippincott function has been used for this purpose. The resulting dissociation energies for the ground states of PbF and BiF are (2.4 ± 0.2) eV and (2.60 ± 0.2) eV respectively. In PbF a large number of band systems are known, two of which show predissociation in the upper excited state. It has been found possible to account for both of these predissociations in PbF as being due to the A state of the molecule.

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

Ground states for the ising model with an external field on the Cayley tree

2018 ◽  
Vol 2018 (3) ◽  
pp. 147-155
Author(s):  
M.M. Rakhmatullaev ◽  
M.A. Rasulova
Keyword(s):  
Ising Model ◽  
External Field ◽  
Cayley Tree ◽  
Ground States

scholarly journals Influence of growth flux solvent on anneal-tuning of ground states in CaFe2As2

2018 ◽  
Vol 2 (4) ◽  
Author(s):  
Connor Roncaioli ◽  
Tyler Drye ◽  
Shanta R. Saha ◽  
Johnpierre Paglione
Keyword(s):  
Ground States
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