Partitioning of the Vibrational-Electronic Hamiltonian. Ab Initio Correlated Calculations of the First Vibronic Transitions for Some Simple Molecules

Author(s):  
Ivan Hubac ◽  
Michal Svrcek ◽  
E. Alan Salter ◽  
Carlos Sosa ◽  
Rodney J. Bartlett
2009 ◽  
Vol 8 (S8) ◽  
pp. 285-291 ◽  
Author(s):  
M. Raimondi ◽  
G. F. Tantardini ◽  
M. Simonetta

2005 ◽  
Vol 108-109 ◽  
pp. 175-180
Author(s):  
A. Carvalho ◽  
R. Jones ◽  
J. Coutinho ◽  
Vitor J.B. Torres ◽  
Patrick R. Briddon

We report on the energetics, electrical and optical activity of small self-interstitial (I3 and I4) clusters in Si, found from ab-initio density-functional modeling studies. I4 possesses nine local vibrational modes above the Raman edge, which account for up to three dipole-allowed vibronic transitions observed in recent experiments associated with the X-photoluminescent line. Another prominent photoluminescent line (known as the W-line) that shows a trigonal stress-induced splitting pattern, has been previously assigned to I3. Our analysis of the LVMs of a metastable form of I3 support this assignment.


2017 ◽  
Vol 121 (5) ◽  
pp. 1012-1021 ◽  
Author(s):  
Praveen Kumar ◽  
Bin Jiang ◽  
Hua Guo ◽  
Jacek Kłos ◽  
Millard H. Alexander ◽  
...  

2015 ◽  
Vol 11 (7) ◽  
pp. 3510-3522 ◽  
Author(s):  
Tristan Cragnolini ◽  
Yoann Laurin ◽  
Philippe Derreumaux ◽  
Samuela Pasquali

1997 ◽  
Vol 161 ◽  
pp. 23-47 ◽  
Author(s):  
Louis J. Allamandola ◽  
Max P. Bernstein ◽  
Scott A. Sandford

AbstractInfrared observations, combined with realistic laboratory simulations, have revolutionized our understanding of interstellar ice and dust, the building blocks of comets. Since comets are thought to be a major source of the volatiles on the primative earth, their organic inventory is of central importance to questions concerning the origin of life. Ices in molecular clouds contain the very simple molecules H2O, CH3OH, CO, CO2, CH4, H2, and probably some NH3and H2CO, as well as more complex species including nitriles, ketones, and esters. The evidence for these, as well as carbonrich materials such as polycyclic aromatic hydrocarbons (PAHs), microdiamonds, and amorphous carbon is briefly reviewed. This is followed by a detailed summary of interstellar/precometary ice photochemical evolution based on laboratory studies of realistic polar ice analogs. Ultraviolet photolysis of these ices produces H2, H2CO, CO2, CO, CH4, HCO, and the moderately complex organic molecules: CH3CH2OH (ethanol), HC(= O)NH2(formamide), CH3C(= O)NH2(acetamide), R-CN (nitriles), and hexamethylenetetramine (HMT, C6H12N4), as well as more complex species including polyoxymethylene and related species (POMs), amides, and ketones. The ready formation of these organic species from simple starting mixtures, the ice chemistry that ensues when these ices are mildly warmed, plus the observation that the more complex refractory photoproducts show lipid-like behavior and readily self organize into droplets upon exposure to liquid water suggest that comets may have played an important role in the origin of life.


Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.


1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  

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