Interrelation of Dissociation Energy, Internuclear Distance and Bond Order for Carbon-Carbon Linkages

Nature ◽  
1939 ◽  
Vol 143 (3628) ◽  
pp. 800-801 ◽  
Author(s):  
C. H. DOUGLAS CLARK
Keyword(s):  
Dissociation Energy ◽  
Internuclear Distance ◽  
Bond Order

The electronic spectrum of the AlAu molecule

1963 ◽  
Vol 273 (1352) ◽  
pp. 133-144 ◽  
Keyword(s):  
High Resolution ◽  
Electronic Spectrum ◽  
Dissociation Energy ◽  
Internuclear Distance ◽  
Ground State ◽  
Single Bond ◽  
Kcal Mole

The spectrum of AlAu has been photographed both in emission and in absorption with high resolution in the region 3800 to 6500 A. Rotational analyses have been carried out for six bands of the A -X system and for two bands of the C-X system. The internuclear distance r e in the ground state is found to be 2·338 Å, considerably shorter than predicted from tables of single-bond covalent radii. The dissociation energy in the ground state, D ¨ 0 , is estimated to be 64 kcal/mole.

scholarly journals C2: More complicated than it sounds

2020 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Chemical Bond ◽  
Raman Spectra ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Bond Order ◽  
Density Functional ◽  
Valence Bond ◽  
Bond Distance ◽  
Functional Approach ◽  
Ir And Raman

<p>The present work is another contribution to a better understanding of the chemical bond in C<sub>2</sub>. A density functional approach is employed, and the obtained results (bond distance and bond dissociation energy) agrees very well with the previously [2-4] valence bond results. The obtained results also points to a bond order of four, reinforcing previously obtained data [3]. Furthermore, based on the calculated IR and Raman spectra, is proposed that C<sub>2</sub> exhibits, at an electronic level, an asymmetry, and that such molecule has not, in fact, a centre of inversion. </p>

A new predissociated 2Σ+ state of the BeCl molecule

1977 ◽  
Vol 55 (6) ◽  
pp. 582-588 ◽  
Author(s):  
M. Carleer ◽  
B. Burtin ◽  
R. Colin
Keyword(s):  
Excited State ◽  
High Resolution ◽  
Dissociation Energy ◽  
Intensity Distribution ◽  
Internuclear Distance ◽  
Ground State ◽  
Thermochemical Data ◽  
Molecular Constants ◽  
Equilibrium Internuclear Distance ◽  
A Value

Ten bands belonging to a new B2Σ+–X2Σ+ system of the BeCl molecule have been discovered in emission between 1990 and 2175 Å. The bands of both isotopes Be35Cl and Be37Cl have been photographed at high resolution and the most intense ones have been rotationally analyzed. Only three levels of the excited state have been observed and they present vibrational and rotational perturbations. The principal molecular constants of the new B2Σ+ state of Be35Cl are: v00 = 48 827.6, ΔG1/2 = 925.5, ΔG3/2 = 1212.7, Be = 0.7751, De = 3.5 × 10−6 cm−1, and the equilibrium internuclear distance is 1.7422 Å. The unusual intensity distribution in the bands can be tentatively interpreted as the result of an inverse predissociation which leads to a value of D″0 = 27 800 ± 500 cm−1 (3.45 ± 0.06 eV) for the dissociation energy of the ground state of the BeCl molecule. This value is at variance with thermochemical data.

scholarly journals C2: More complicated than it sounds

2020 ◽  
Author(s):  
Robson de Farias
Keyword(s):  
Chemical Bond ◽  
Raman Spectra ◽  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Bond Order ◽  
Density Functional ◽  
Valence Bond ◽  
Bond Distance ◽  
Functional Approach ◽  
Ir And Raman

<p>The present work is another contribution to a better understanding of the chemical bond in C<sub>2</sub>. A density functional approach is employed, and the obtained results (bond distance and bond dissociation energy) agrees very well with the previously [2-4] valence bond results. The obtained results also points to a bond order of four, reinforcing previously obtained data [3]. Furthermore, based on the calculated IR and Raman spectra, is proposed that C<sub>2</sub> exhibits, at an electronic level, an asymmetry, and that such molecule has not, in fact, a centre of inversion. </p>

Das Mikrowellenrotationsspektrum des SnO

1967 ◽  
Vol 22 (8) ◽  
pp. 1234-1236 ◽  
Author(s):  
Thoms Törring
Keyword(s):  
Dissociation Energy ◽  
Internuclear Distance ◽  
Rotational Transition ◽  
Isotopic Species

The rotational transition J=1 ➝ 2 of 7 natural isotopic species of SnO has been observed at a temperature of about 850°C. The transition frequencies are described in terms of the DUNHAM coefficients Y01, Y11, Y21, and Y02. The internuclear distance re and the dissociation energy D have been calculated from the spectrum.

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>

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