Atomic charges and charge fluxes in cis and trans-C2H2X2 (X=F, Cl): an ab initio study

1991 ◽  
Vol 248 (3-4) ◽  
pp. 281-288 ◽  
Author(s):  
M.N. Ramos ◽  
R. Fausto ◽  
J.J.C. Teixeira-Dias ◽  
C. Castiglioni ◽  
M. Gussoni ◽  
...  
Keyword(s):  
Ab Initio ◽  
Atomic Charges ◽  
Ab Initio Study ◽  
Cis And Trans ◽  
In Cis

A rotational spectroscopic and ab initio study of cis and trans (-)-carveol: Further insights into conformational dynamics in monoterpenes and monoterpenoids

2021 ◽  
Author(s):  
Arsh Singh Hazrah ◽  
Mohamad al-Jabiri ◽  
Raiden Speelman ◽  
Wolfgang Jaeger
Keyword(s):  
Fourier Transform ◽  
Ab Initio ◽  
Conformational Dynamics ◽  
Ab Initio Study ◽  
Chirped Pulse ◽  
Rotational Spectra ◽  
Microwave Spectrometer ◽  
Cis And Trans

Broadband rotational spectra of cis- and trans- (-) carveol were recorded using a chirped pulse Fourier transform microwave spectrometer in the 2-6 GHz region. To aid in spectroscopic assignments a...

Influence of intermolecular amide hydrogen bonding on the geometry, atomic charges, and spectral modes of acetanilide: An ab initio study

Laser Physics ◽  
2006 ◽  
Vol 16 (8) ◽  
pp. 1253-1263 ◽  
Author(s):  
J. Binoy ◽  
N. B. Prathima ◽  
C. Murali Krishna ◽  
C. Santhosh ◽  
I. Hubert Joe ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Atomic Charges ◽  
Ab Initio Study ◽  
Amide Hydrogen
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