caa a22 4500 465818609 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19900701xx s 000 0 eng 10.1007/BF01116549 doi (NATIONALLICENCE)springer-10.1007/BF01116549 Cioslowski Jerzy Department of Chemistry and Supercomputer Computations, Research Institute, Florida State University, 32306-3006, Tallahassee, FL, USA aut Bulk properties from finite-cluster calculations [Elektronische Daten] IV. Linear chains of hydrogen fluoride [1] [Jerzy Cioslowski] Summary: Geometries of linear hydrogen fluoride clusters with 1-10 unit cells are optimized at the HF/6-31G** level. MP2/6-31G** energies at the HF/6-31G** optimized geometries are calculated for clusters with 1-6 unit cells. Application of Padé approximants to the electronic properties of finite clusters results in the following estimated bulk properties: dipole moment per unit cell: 2.66±0.01 [D], bond lengths: 0.913±0.001/1.686±0.001 [Å], stabilization energy per unit cell relative to the HF molecule: −7.44±0.01 [kcal/mol] (HF), −8.66±0.02 [kcal/mol] (MP2). The extrapolated atomic charges based on the generalized atomic polar tensors (GAPT) are 0.61±0.01 as compared to the value of 0.42 for the monomer. Springer-Verlag, 1990 Polymers nationallicence Bulk properties of nationallicence Finite cluster MO calculations nationallicence Hydrogen fluoride nationallicence Theoretica chimica acta Springer-Verlag 77/4(1990-07-01), 253-261 0040-5744 77:4<253 1990 77 214 https://doi.org/10.1007/BF01116549 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01116549 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Cioslowski Jerzy Department of Chemistry and Supercomputer Computations, Research Institute, Florida State University, 32306-3006, Tallahassee, FL, USA aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 77/4(1990-07-01), 253-261 0040-5744 77:4<253 1990 77 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer