On the isotropic Raman spectrum of Ar2 and how to benchmark ab initio calculations of small atomic clusters: Paradox lost

2015 ◽  
Vol 143 (2) ◽  
pp. 024304 ◽  
Author(s):  
Michael Chrysos ◽  
Sophie Dixneuf ◽  
Florent Rachet
Keyword(s):  
Raman Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Atomic Clusters

CRASY: Correlated Rotational Alignment Spectroscopy of Pyridine. The Rotational Raman Spectrum of Pyridine and Asymmetric Fragmentation of Pyridine Dimer Cation

2021 ◽  
Author(s):  
Jong Chan Lee ◽  
Begüm Rukiye Özer ◽  
Thomas Schultz
Keyword(s):  
Raman Spectrum ◽  
Mass Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Rotational Alignment ◽  
Strong Signal

We investigated the rotational Raman spectrum of pyridine monomer and pyridine dimer with mass-correlated rotational alignment spectroscopy (mass-CRASY) and ab initio calculations. The mass spectrum showed a strong signal for...

Benchmarking of classical force fields by ab initio calculations of atomic clusters: Ti and Ni–Ti case

2013 ◽  
Vol 1021 ◽  
pp. 101-108 ◽  
Author(s):  
Alexey V. Verkhovtsev ◽  
Gennady B. Sushko ◽  
Alexander V. Yakubovich ◽  
Andrey V. Solov’yov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Force Fields ◽  
Atomic Clusters

Synthesis, Raman spectrum, ab initio calculations, and structure of 3,7-dioxabicyclo[3.3.0]oct-1,5-ene

2005 ◽  
Vol 742 (1-3) ◽  
pp. 161-164 ◽  
Author(s):  
Cornelia Mlynek ◽  
Henning Hopf ◽  
Juan Yang ◽  
Jaan Laane
Keyword(s):  
Raman Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio

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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