Physical nature of silane⋯carbene dimers revealed by state‐of‐the‐art ab initio calculations

2019 ◽  
Vol 40 (30) ◽  
pp. 2643-2652 ◽  
Author(s):  
Sirous Yourdkhani ◽  
Mirosław Jabłoński
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Physical Nature

scholarly journals Rovibrational dynamics of the strontium molecule in the AΣu+1, c3Πu, and aΣu+3 manifold from state-of-the-art ab initio calculations

2012 ◽  
Vol 136 (19) ◽  
pp. 194306 ◽  
Author(s):  
Wojciech Skomorowski ◽  
Filip Pawłowski ◽  
Christiane P. Koch ◽  
Robert Moszynski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art

Theoretical Strength of Metals and Intermetallics from First Principles

2005 ◽  
Vol 482 ◽  
pp. 33-38 ◽  
Author(s):  
Mojmír Šob ◽  
Jaroslav Pokluda ◽  
Miroslav Černý ◽  
Pavel Šandera ◽  
V. Vitek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
State Of The Art ◽  
The State ◽  
Experimental Results ◽  
Theoretical Strength ◽  
Stability Conditions ◽  
The Stability

The state of the art of ab-initio calculations of the theoretical strength (TS) of materials is summarized and a database of selected theoretical and experimental results presented. Differences between theoretical and experimental TS values are discussed by assessing the stability conditions.

Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28044-28055 ◽  
Author(s):  
Sirous Yourdkhani ◽  
Mirosław Jabłoński ◽  
Jorge Echeverría
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Computational Study ◽  
Intermolecular Contacts

We report in this work a combined structural and state-of-the-art computational study of homopolar P–H⋯H–P intermolecular contacts.

The Singlet-Triplet Separation in CF2: State-of-the-Art Ab Initio Calculations and Franck-Condon Simulations Including Anharmonicity

ChemPhysChem ◽  
2005 ◽  
Vol 6 (10) ◽  
pp. 2037-2045 ◽  
Author(s):  
Foo-tim Chau ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Franck Condon

scholarly journals Space and laboratory discovery of HC3S+

2021 ◽  
Vol 646 ◽  
pp. L3 ◽  
Author(s):  
J. Cernicharo ◽  
C. Cabezas ◽  
Y. Endo ◽  
N. Marcelino ◽  
M. Agúndez ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
State Of The Art ◽  
Protonated Form ◽  
Abundance Ratio ◽  
Rotational Spectrum ◽  
Laboratory Measurements ◽  
Upper Limit ◽  
Phase Chemical

We report the detection in TMC-1 of the protonated form of C3S. The discovery of the cation HC3S+ was carried through the observation of four harmonically related lines in the Q band using the Yebes 40 m radiotelescope, and is supported by accurate ab initio calculations and laboratory measurements of its rotational spectrum. We derive a column density N(HC3S+) = (2.0 ± 0.5)×1011 cm−2, which translates to an abundance ratio C3S/HC3S+ of 65 ± 20. This ratio is comparable to the CS/HCS+ ratio (35 ± 8) and is a factor of about ten larger than the C3O/HC3O+ ratio previously found in the same source. However, the abundance ratio HC3O+/HC3S+ is 1.0 ± 0.5, while C3O/C3S is just ∼0.11. We also searched for protonated C2S in TMC-1, based on ab initio calculations of its spectroscopic parameters, and derive a 3σ upper limit of N(HC2S+) ≤ 9 × 1011 cm−2 and a C2S/HC2S+ ≥ 60. The observational results are compared with a state-of-the-art gas-phase chemical model and conclude that HC3S+ is mostly formed through several pathways: proton transfer to C3S, reaction of S+ with c-C3H2, and reaction between neutral atomic sulfur and the ion C3H3+.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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