scholarly journals Ab initio description of large amplitude motions in solid N2. III. Libron–phonon coupling

1984 ◽  
Vol 81 (9) ◽  
pp. 4118-4126 ◽  
Author(s):  
W. J. Briels ◽  
A. P. J. Jansen ◽  
Ad van der Avoird
Keyword(s):  
Ab Initio ◽  
Large Amplitude ◽  
Phonon Coupling ◽  
Large Amplitude Motions ◽  
Solid N2

Ab initio description of large amplitude motions in solid N2. I. Librons in the ordered α and γ phases

1984 ◽  
Vol 81 (8) ◽  
pp. 3648-3657 ◽  
Author(s):  
A. P. J. Jansen ◽  
W. J. Briels ◽  
Ad van der Avoird
Keyword(s):  
Ab Initio ◽  
Large Amplitude ◽  
Large Amplitude Motions ◽  
Solid N2

Microwave spectrum, large‐amplitude motions, and ab initio calculations for N2O5

1996 ◽  
Vol 105 (17) ◽  
pp. 7249-7262 ◽  
Author(s):  
J.‐U. Grabow ◽  
A. M. Andrews ◽  
G. T. Fraser ◽  
K. K. Irikura ◽  
R. D. Suenram ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Amplitude ◽  
Microwave Spectrum ◽  
Large Amplitude Motions

Large amplitude vibrations of acetyl isocyanate, methyl cyanoformate, and acetyl cyanate

2019 ◽  
Vol 21 (7) ◽  
pp. 3597-3605 ◽  
Author(s):  
Samira Dalbouha ◽  
María L. Senent
Keyword(s):  
Ab Initio ◽  
Empirical Formula ◽  
Large Amplitude ◽  
Far Infrared ◽  
Infrared Region ◽  
Coupled Cluster ◽  
Variational Procedure ◽  
Explicitly Correlated ◽  
Large Amplitude Motions ◽  
Large Amplitude Vibrations

The far infrared region of three detectable molecules sharing the empirical formula C3H3O2N, acetyl isocyanate CH3CONCO (AISO), methyl cyanoformate NC–COOCH3 (MCN) and acetyl cyanate CH3COOCN (ACN), is explored using explicitly correlated coupled cluster ab initio methods and a variational procedure designed for non-rigid species and large amplitude motions.

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