Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations

2016 ◽  
Vol 52 (97) ◽  
pp. 14047-14050 ◽  
Author(s):  
Mukesh Kumar Singh ◽  
Gopalan Rajaraman
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Barrier Height ◽  
Magnetization Reversal ◽  
Theoretical Studies ◽  
First Excited State

Theoretical studies on DyOM@Cxy (M = Lu and Sc, xy = 72, 76(1–4) and 82) clusters encapsulating six EMFs suggest relaxation via the first excited state in most of the DyOLu@Cxy (except DyOLu@C82) and via the fourth excited state in all the DyOSc@Cxy EMFs with extremely large Ucal values.

Vibrational spectrum of p-fluoroanisole in the first excited state (S1) and ab initio calculations

2008 ◽  
Vol 882 (1-3) ◽  
pp. 56-62 ◽  
Author(s):  
Daoqing Xiao ◽  
Dan Yu ◽  
Xiling Xu ◽  
Zijun Yu ◽  
Yikui Du ◽  
...  
Keyword(s):  
Excited State ◽  
Vibrational Spectrum ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Excited State

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

A comprehensive study of cold protonated tyramine: UV photodissociation experiments and ab initio calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25854-25862 ◽  
Author(s):  
Michel Broquier ◽  
Satchin Soorkia ◽  
Gilles Grégoire
Keyword(s):  
Excited State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Spectroscopy ◽  
Comprehensive Study

Excited state properties of cold protonated ions are revealed by a combination of laser spectroscopy and ab initio calculations.

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