Facile calculations of select eigenvalues and the characteristic polynomial of small molecular graphs containing heteroatoms

1987 ◽  
Vol 65 (4) ◽  
pp. 734-739 ◽  
Author(s):  
Jerry Ray Dias
Keyword(s):  
Characteristic Polynomial ◽  
Theoretical Determination ◽  
Molecular Graphs ◽  
Universal Expression

Determination of common eigenvalues by embedding smaller subgraphs onto larger ones is illustrated. A nearly universal expression of the sixth coefficient of the characteristic polynomial valid for all conjugated hydrocarbon polyenes is presented. Its use in a graph theoretical determination of the Hückel MO characteristic polynomial of molecular graphs possessing heteroatoms is detailed.

Theoretical progress in the H2+ molecular ion: towards electron to proton mass ratio determinationThis paper was presented at the International Conference on Precision Physics of Simple Atomic Systems, held at École de Physique, les Houches, France, 30 May – 4 June, 2010.

2011 ◽  
Vol 89 (1) ◽  
pp. 103-107 ◽  
Author(s):  
J.-Ph. Karr ◽  
L. Hilico ◽  
V. I. Korobov
Keyword(s):  
High Resolution ◽  
Mass Ratio ◽  
Theoretical Determination ◽  
Atomic Systems ◽  
The Road ◽  
Theoretical Progress ◽  
Proton Mass ◽  
Accuracy Level ◽  
Ratio Determination

High resolution ro-vibrational spectroscopy of H 2+ or HD+ can lead to a significantly improved determination of the electron to proton mass ratio me/mp if the theoretical determination of transition frequencies becomes sufficiently accurate. We report on recent theoretical progress in the description of the hyperfine structure of H 2+ , as well as first steps in the evaluation of radiative corrections at order mα7. Completion of the latter calculation should allow us to reach the projected 10−10 accuracy level and open the road to mass ratio determination.

Combined Experimentaland Theoretical Determination of the Atomic Structure of the (310) Twin in NB

1991 ◽  
Vol 238 ◽  
Author(s):  
Geoffrey H. Campbells ◽  
Wayne E. King ◽  
Stephen M. Foiles ◽  
Peter Gumbsch ◽  
Manfred Rühle
Keyword(s):  
High Resolution ◽  
Theoretical Models ◽  
High Resolution Electron Microscopy ◽  
Interatomic Potentials ◽  
Image Simulation ◽  
Theoretical Determination ◽  
Atomic Structures ◽  
Resolution Electron ◽  
High Resolution Images

ABSTRACTA (310) twin boundary in Nb has been fabricated by diffusion bonding oriented single crystals and characterized using high resolution electron microscopy. Atomic structures for the boundary have been predicted using different interatomic potentials. Comparison of the theoretical models to the high resolution images has been performed through image simulation. On the basis of this comparison, one of the low energy structures predicted by theory can be ruled out.

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

A theoretical determination of the dissociation energy of the nitric oxide dimer

1994 ◽  
Vol 88 (6) ◽  
pp. 425-435 ◽  
Author(s):  
Remedios Gonz�lez-Luque ◽  
Manuela Merch�n ◽  
Bj�rn O. Roos
Keyword(s):  
Nitric Oxide ◽  
Dissociation Energy ◽  
Theoretical Determination ◽  
Nitric Oxide Dimer

The theoretical determination of the B 1Πu potential energy curve for Li2

1977 ◽  
Vol 66 (3) ◽  
pp. 1135-1140 ◽  
Author(s):  
Luis R. Kahn ◽  
Thom H. Dunning ◽  
Nicholas W. Winter ◽  
William A. Goddard
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Theoretical Determination
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