scholarly journals A Novel Constraint for the Simplified Description of Dispersion Forces

2000 ◽  
Vol 53 (4) ◽  
pp. 575 ◽  
Author(s):  
John F. Dobson ◽  
Bradley P. Dinte ◽  
Jun Wang ◽  
Tim Gould

We propose a novel use of an exact constraint in the construction of simple approximations for response functions of interacting many-electron systems. Within its simplest local version, the resulting theory gives improved approximations for static atomic dipolar polarisabilities without the direct use of wavefunctions or semi-empirical cutoffs. It leads to correct van der Waals energies between distant planar systems, but over-corrects existing cutoff theories for the van der Waals C 6 coefficient for atoms. It is argued that a nonlocal-response version of the constrained theory will do better.

2012 ◽  
Vol 68 (6) ◽  
pp. o1923-o1923
Author(s):  
Ju Liu ◽  
Zhi-Qiang Cai ◽  
Yang Wang ◽  
Yu-Li Sang ◽  
Li-Feng Xu

In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo[1,5-a]pyrimidine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichlorophenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluorophenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals interactions. A Cl...Cl interaction of 3.475 (3) Å also occurs.


1967 ◽  
Vol 21 ◽  
pp. 233-242 ◽  
Author(s):  
B. Roos ◽  
P. N. Skancke ◽  
Åke Alnås ◽  
Sten Hemmingsson ◽  
Lennart Kullberg ◽  
...  

1967 ◽  
Vol 40 (4) ◽  
pp. 1017-1017 ◽  
Author(s):  
Hiroshi Kato ◽  
Hideyuki Konishi ◽  
Teijiro Yonezawa

2004 ◽  
Vol 5 (4) ◽  
pp. 154-173 ◽  
Author(s):  
Radka Vařeková ◽  
Jaroslav Koča ◽  
Chang-Guo Zhang

2012 ◽  
Vol 24 (42) ◽  
pp. 424214 ◽  
Author(s):  
Vasile Caciuc ◽  
Nicolae Atodiresei ◽  
Martin Callsen ◽  
Predrag Lazić ◽  
Stefan Blügel

1998 ◽  
Vol 80 (19) ◽  
pp. 4153-4156 ◽  
Author(s):  
Walter Kohn ◽  
Yigal Meir ◽  
Dmitrii E. Makarov

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