Balance between van der Waals and coordination bond energies—Unified Model of coordination bond length in lanthanide complexes
نویسندگان
چکیده
منابع مشابه
Bond paths and van der Waals interactions in orpiment, As2S3.
The calculated electron density distribution for orpiment, As(2)S(3), reveals that As-S, S-S, and As-As bond paths are associated with the experimental interlayer directed bonded interactions detected in a combined infrared and Raman study. The successful modeling of the infrared- and Raman-determined interlayer bonded interactions together with bond paths and the structuralization of a variety...
متن کاملVan der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
T. Thonhauser,1 Valentino R. Cooper,1 Shen Li,1 Aaron Puzder,1 Per Hyldgaard,2 and David C. Langreth1 1Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854-8019, USA 2Department of Microtechnology and Nanoscience, Chalmers University of Technology, SE-412 96 Göteborg, Sweden Received 16 March 2007; revised manuscript received 3 July 2007...
متن کاملVan der Waals bond lengths and electronic spectral shifts of the benzene---Kr and benzene---Xe complexes
Rotationally resolved WV-spectra are presented for the 4 bands of benzene-Kr and benzene-Xe complexes yielding precise rotational constants and van der Waals bond lengths for the ground and excited vibronic state, and electronic band shifts. These values complement the previously published data for the other rare gases and the various quantities have now been determined for all the benzene-rare...
متن کاملStability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects.
Biomolecules are complex systems stabilized by a delicate balance of weak interactions, making it important to assess all energetic contributions in an accurate manner. However, it is a priori unclear which contributions make more of an impact. Here, we examine stacked polyglutamine (polyQ) strands, a peptide repeat often found in amyloid aggregates. We investigate the role of hydrogen bond (HB...
متن کاملCompact wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment
Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions and near degeneracy static correlations. In this work we analyze how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f(r12) de...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1988
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v88-016