The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

2008 ◽  
Vol 128 (19) ◽  
pp. 194108 ◽  
Author(s):  
Cristina Puzzarini ◽  
Miriam Heckert ◽  
Jürgen Gauss
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Constants ◽  
High Level

On the Ambiguity of Molecular Complexes Formed by Two Molecules

1999 ◽  
Vol 54 (3-4) ◽  
pp. 213-217 ◽  
Author(s):  
S. Kassi ◽  
H. Dreizler
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Molecular Complexes ◽  
General Consideration ◽  
Rotational Spectrum ◽  
Rotational Constants ◽  
Selection Of

We present a general consideration how many structural conformers are compatible with one set of rotational constants if one rotational spectrum of a dimer is investigated. A selection of a certain con-former should be guided by the investigation of isotopomers, quantum chemical calculations or other arguments.

Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene

2019 ◽  
Vol 21 (7) ◽  
pp. 3615-3625 ◽  
Author(s):  
Alberto Gambi ◽  
Andrea Pietropolli Charmet ◽  
Paolo Stoppa ◽  
Nicola Tasinato ◽  
Giorgia Ceselin ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Approach ◽  
Equilibrium Structure ◽  
Equilibrium Geometry ◽  
High Level

The equilibrium structure for 1-chloro-1-fluoroethene is obtained by high-level quantum chemical calculations and the semi-experimental approach.

The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations

2007 ◽  
Vol 72 (2) ◽  
pp. 269-277 ◽  
Author(s):  
Ivan Černušák ◽  
Martina Čukovičová ◽  
Alexandra A. Asiama ◽  
Susan K. Gregurick ◽  
Paul A. Hoover ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Metal Borides ◽  
The Absolute ◽  
High Level

The validity of the recently enunciated average-entropy equation, using symmetry-corrected absolute entropies, was tested against the values obtained from the literature and from accurate quantum chemical calculations. We analyze this validity for the series of yet unexplored alkali metal borides MeB (Me = Li, Na, K, Rb, Cs).

scholarly journals Geometrical and energetic characteristics of Se…Se interactions in crystal structures of organoselenium molecules

CrystEngComm ◽  
2021 ◽  
Author(s):  
Ivana S Veljković ◽  
Danijela S. Kretić ◽  
Dušan Ž Veljković
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Cambridge Structural Database ◽  
Structural Database ◽  
High Level

Non-covalent selenium-selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se…Se contacts in crystal structures were analyzed...

Quantum chemical calculations on NbO and its reaction with methane: ground and excited electronic states

2019 ◽  
Vol 21 (48) ◽  
pp. 26324-26332 ◽  
Author(s):  
Emily E. Claveau ◽  
Evangelos Miliordos
Keyword(s):  
Quantum Chemical Calculations ◽  
High Spin ◽  
Quantum Chemical ◽  
Electronic States ◽  
Radical Mechanism ◽  
Excited Electronic States ◽  
High Level

Our high-level calculations show that high-spin NbO electronic states facilitate the methane to methanol transformation via a very efficient radical mechanism, as opposed to the [2+2] mechanism observed for the rest of the low-lying states.

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