scholarly journals The rotational spectrum of 15ND. Isotopic-independent Dunham-type analysis of the imidogen radical

2019 ◽  
Vol 21 (7) ◽  
pp. 3564-3573 ◽  
Author(s):  
Mattia Melosso ◽  
Luca Bizzocchi ◽  
Filippo Tamassia ◽  
Claudio Degli Esposti ◽  
Elisabetta Canè ◽  
...  
Keyword(s):  
Bond Length ◽  
Global Analysis ◽  
Rotational Spectrum ◽  
Type Analysis ◽  
Equilibrium Bond Length

First observation of the THz spectrum of 15ND. Global analysis of the imidogen radical spectra and derivation of the Born–Oppenheimer equilibrium bond length.

scholarly journals NMR Determination of Amide N−H Equilibrium Bond Length from Concerted Dipolar Coupling Measurements

2008 ◽  
Vol 130 (49) ◽  
pp. 16518-16520 ◽  
Author(s):  
Lishan Yao ◽  
Beat Vögeli ◽  
Jinfa Ying ◽  
Ad Bax
Keyword(s):  
Bond Length ◽  
Dipolar Coupling ◽  
Equilibrium Bond Length

Accurate ab initio Calculations of Methane Dimer Interaction Energies and Molecular Dynamics Simulation of Fluid Methane

2009 ◽  
Vol 1177 ◽  
Author(s):  
Arvin Huang-Te Li ◽  
Sheng Der Chao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binding Energy ◽  
Ab Initio ◽  
Bond Length ◽  
Dynamics Simulation ◽  
Basis Set ◽  
Basis Sets ◽  
Equilibrium Bond Length ◽  
Basis Size

AbstractIntermolecular interaction potentials of the methane dimers have been calculated for 12 symmetric conformations using the Hartree-Fock (HF) self-consistent theory, the second-order M�ller-Plesset (MP2) perturbation theory, and the coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) theory. The HF calculations yield unbound potentials largely due to the exchange-repulsion interaction. In MP2 and CCSD(T) calculations, the basis set effects on the repulsion exponent, the equilibrium bond length, the binding energy, and the asymptotic behavior of the calculated intermolecular potentials have been thoroughly studied. We have employed basis sets from the Slater-type orbitals fitted with Gaussian functions, Pople�s medium size basis sets to Dunning�s correlation consistent basis sets. With increasing basis size, the repulsion exponent and the equilibrium bond length converge at the 6-31G** basis set and the 6-311++G(2d, 2p) basis set, respectively, while a large basis set (aug-cc-pVTZ) is required to converge the binding energy at a chemical accuracy (˜0.01 kcal/mol). We used the BSSE corrected results that systematically converge to the destined potential curve with increasing basis size. The binding energy calculated and the equilibrium bond length using the CCSD(T) method are close to the results at the basis set limit. For molecular dynamics simulation, a 4-site potential model with sites located at the hydrogen atoms was used to fit the ab initio potential data. This model stems from a hydrogen-hydrogen repulsion mechanism to explain the stability of the dimer structure. MD simulations using the ab initio PES show good agreement on both the atom-wise radial distribution functions and the self-diffusion coefficients over a wide range of experimental conditions.

Extraction of Dunham Coefficients from Murrell-Sorbie Parameters

2008 ◽  
Vol 63 (1-2) ◽  
pp. 1-6 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Potential Energy ◽  
Bond Length ◽  
Potential Function ◽  
Series Expansion ◽  
Taylor Series ◽  
Energy Function ◽  
Taylor Series Expansion ◽  
Potential Energy Function ◽  
Reliable Data ◽  
Equilibrium Bond Length

A set of relationships between parameters of the Dunham and Murrell-Sorbie potential energy function is developed. By employing Taylor series expansion and comparison of terms arranged in increasing order of bond length, a set of Dunham coefficients is obtained as functions of Murrell- Sorbie parameters. The conversion functions reveal the importance of factorials in extracting Dunham coefficients from Murrell-Sorbie parameters. Plots of both functions, based on parameters of the latter, reveal good correlation near the equilibrium bond length for a group of diatomic molecules. Potential function relations, such as that shown in this paper, are useful when the preferred/reliable data is based on a potential function different from that adopted in available computational software.

Equilibrium-bond-length predictions of very heavy heteronuclear molecules

1986 ◽  
Vol 33 (5) ◽  
pp. 3511-3514 ◽  
Author(s):  
R. Pucci ◽  
N. H. March
Keyword(s):  
Bond Length ◽  
Equilibrium Bond Length ◽  
Heteronuclear Molecules

HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: XV. ROTATIONAL SPECTRUM AND MOLECULAR STRUCTURE OF CYCLOBUTANE

1962 ◽  
Vol 40 (6) ◽  
pp. 725-731 ◽  
Author(s):  
R. C. Lord ◽  
B. P. Stoicheff
Keyword(s):  
Molecular Structure ◽  
Raman Spectroscopy ◽  
High Resolution ◽  
Bond Length ◽  
Raman Spectra ◽  
Point Group ◽  
Rotational Spectrum ◽  
Rotational Constants ◽  
Group D

An investigation of the rotational Raman spectra of normal and fully deuterated cyclobutane (C4H8 and C4D8) has given values of the rotational constants for these molecules. From these results it was found that the C—C bond length is 1.558 ± 0.003 Å, irrespective of whether cyclobutane belongs to the molecular point group D4h (planar C4 ring) or D2d (puckered C4 ring).

scholarly journals The rotational spectrum of12C2HD in the ground and excited bending states: an improved ro-vibrational global analysis

2013 ◽  
Vol 559 ◽  
pp. A125 ◽  
Author(s):  
C. Degli Esposti ◽  
L. Dore ◽  
L. Fusina ◽  
F. Tamassia
Keyword(s):  
Global Analysis ◽  
Rotational Spectrum

scholarly journals Terahertz Spectroscopy and Global Analysis of the Rotational Spectrum of Doubly Deuterated Amidogen Radical ND 2

2017 ◽  
Vol 233 (1) ◽  
pp. 15 ◽  
Author(s):  
Mattia Melosso ◽  
Claudio Degli Esposti ◽  
Luca Dore
Keyword(s):  
Terahertz Spectroscopy ◽  
Global Analysis ◽  
Rotational Spectrum

scholarly journals Relationship between the 2-body Energy of the Biswas-Hamann and the Murrell-Mottram Potential Functions

2004 ◽  
Vol 59 (3) ◽  
pp. 116-118 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Bond Length ◽  
Potential Function ◽  
Series Expansion ◽  
Potential Functions ◽  
Scaling Functions ◽  
Maclaurin Series ◽  
Scaling Factors ◽  
Equilibrium Bond Length ◽  
Exponential Term ◽  
Body Energy

The two-body interactions in the Biswas-Hamann (BH) and Murrell-Mottram (MM) potential functions are analytically related in this paper by equating the zeroth to second differentials at equilibrium bond length. By invoking the Maclaurin series expansion for the exponential term, the MM potential function could be expressed in a manner that enables comparison of repulsive and attractive terms. Approximate and refined sets of scaling factors were obtained upon comparing the indices and coefficients, respectively. Finally, the suitability for each set of scaling functions is discussed in terms of the “softness” of the bonds.

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