Long-range strength and anisotropies of molecule-molecule interactions: ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the H2⋯F2 gaseous mixture

2021 ◽  
pp. 138845
Author(s):  
Eberth Correa ◽  
Alessandra F. Albernaz ◽  
Patricia R.P. Barreto ◽  
Vincenzo Aquilanti
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Long Range ◽  
Spherical Harmonics ◽  
Virial Coefficient ◽  
Second Virial Coefficient ◽  
Gaseous Mixture ◽  
Molecule Interactions

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

Long-Range Complex in the HC$$_{3}$$N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential

2021 ◽  
pp. 413-425
Author(s):  
Emília Valença Ferreira de Aragão ◽  
Luca Mancini ◽  
Noelia Faginas-Lago ◽  
Marzio Rosi ◽  
Nadia Balucani ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Long Range ◽  
Energy Surface ◽  
Intermolecular Potential

Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2

1991 ◽  
Vol 156 (3) ◽  
pp. 395-401 ◽  
Author(s):  
Rolf Eggenberger ◽  
Stefan Gerber ◽  
Hanspeter Huber ◽  
Debra Searles
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Virial Coefficient ◽  
Potential Energy Curve ◽  
Second Virial Coefficient ◽  
Energy Curve
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