Accurate ab initio determination of the van der Waals interaction in the X 2 Σ + ground state of LiHe

1997 ◽  
Vol 39 (2) ◽  
pp. 121-125 ◽  
Author(s):  
Volker Staemmler
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Van Der Waals ◽  
Van Der Waals Interaction

scholarly journals Exploration of the NH3–H2 van der Waals interaction by high level ab initio calculations

2008 ◽  
Vol 346 (1-3) ◽  
pp. 237-246 ◽  
Author(s):  
Mirjana Mladenović ◽  
Marius Lewerenz ◽  
Geraldine Cilpa ◽  
Pavel Rosmus ◽  
Gilberte Chambaud
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
High Level

THE VAN DER WAALS INTERACTION BETWEEN ALKALI MICROCLUSTERS

1993 ◽  
Vol 07 (09) ◽  
pp. 573-590 ◽  
Author(s):  
J. M. PACHECO ◽  
W. EKARDT
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Functional Theory ◽  
Quantum Size ◽  
Valence Electrons ◽  
Sodium And Potassium ◽  
Neutral Sodium

The nonretarded van der Waals coefficients C6 and C8 are determined for all pairs of neutral sodium and potassium microclusters with 1, 2, 8 and 20 atoms. The spherical jellium approximation is used to replace their ionic cores, and the valence electrons are treated in the local density approximation of density functional theory. The dynamical polarizabilities of these systems are computed making use of three different methods, two microscopic and quantum mechanical linear response formulations and one classical. It is found that quantum size effects, in particular Landau fragmentation, play a crucial role in the determination of these coefficients. Furthermore, we find that self-interaction errors present in standard microscopic approximations lead to sizeable effects in the strength of the van der Waals coefficients. On the other hand, we find that the vibrational temperature of these clusters has a very small effect in the van der Waals interaction which can be disregarded within the range of temperatures presently reachable experimentally.

Ab initio study of van der Waals interaction of formamide with a nonpolar partner. Ar⋅⋅⋅H2NCOH complex

1996 ◽  
Vol 105 (18) ◽  
pp. 8213-8222 ◽  
Author(s):  
Beata Kukawska‐Tarnawska ◽  
Grzegorz Chal/asiński ◽  
Mal/gorzata M. Szçześniak
Keyword(s):  
Ab Initio ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Ab Initio Study

An exact solution of the van der Waals interaction between two ground‐state hydrogen atoms. III

1987 ◽  
Vol 87 (7) ◽  
pp. 4025-4030 ◽  
Author(s):  
Toshikatsu Koga ◽  
Takeshi Uchiyama ◽  
Mitsuru Uji‐ie
Keyword(s):  
Exact Solution ◽  
Ground State ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
Hydrogen Atoms
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