Matches in SemOpenAlex for { <https://semopenalex.org/work/W2042248098> ?p ?o ?g. }
- W2042248098 endingPage "2465" @default.
- W2042248098 startingPage "2455" @default.
- W2042248098 abstract "A new ab initio potential for hydrogen fluoride dimer is presented, constructed from properties calculated for the monomer and intermolecular perturbation theory calculations on the dimer. The potential is split into clearly defined contributions. The long-range electrostatic energy is represented by a distributed multipole model with multipoles up to hexadecapole. The induction energy is modelled by means of polarizabilities up to rank 2 at the center of mass. The repulsion energy is described by an anisotropic exponential site−site model. For the dispersion, two models have been used: a one-site anisotropic and a two-site isotropic model, both incorporating damping functions. The geometries, binding energies, and barrier height to tunneling motion are in good agreement with previous calculations. We also compare the classical and quantum corrected second virial coefficient with the limited data available. The potential is extended to larger clusters, the induction energy accounting for many-body contributions to the energy. For the trimer to the hexamer, we have characterized minima and transition states and decomposed the total interaction energy into its n-body components." @default.
- W2042248098 created "2016-06-24" @default.
- W2042248098 creator A5032696471 @default.
- W2042248098 creator A5052913606 @default.
- W2042248098 creator A5061099733 @default.
- W2042248098 date "1998-03-19" @default.
- W2042248098 modified "2023-09-23" @default.
- W2042248098 title "Analytical Potentials for HF Dimer and Larger HF Clusters from ab Initio Calculations" @default.
- W2042248098 cites W1493495521 @default.
- W2042248098 cites W1521857819 @default.
- W2042248098 cites W1585091301 @default.
- W2042248098 cites W1964872226 @default.
- W2042248098 cites W1969864319 @default.
- W2042248098 cites W1973757110 @default.
- W2042248098 cites W1974860836 @default.
- W2042248098 cites W1975095425 @default.
- W2042248098 cites W1978015730 @default.
- W2042248098 cites W1981049088 @default.
- W2042248098 cites W1982311377 @default.
- W2042248098 cites W1982855438 @default.
- W2042248098 cites W1986014297 @default.
- W2042248098 cites W1986537983 @default.
- W2042248098 cites W1987218113 @default.
- W2042248098 cites W1987672957 @default.
- W2042248098 cites W1988675445 @default.
- W2042248098 cites W1992748746 @default.
- W2042248098 cites W1993077801 @default.
- W2042248098 cites W1993397673 @default.
- W2042248098 cites W1993629105 @default.
- W2042248098 cites W1996649201 @default.
- W2042248098 cites W1997089854 @default.
- W2042248098 cites W2000126507 @default.
- W2042248098 cites W2003561591 @default.
- W2042248098 cites W2004422340 @default.
- W2042248098 cites W2006154244 @default.
- W2042248098 cites W2008301053 @default.
- W2042248098 cites W2008458651 @default.
- W2042248098 cites W2010210384 @default.
- W2042248098 cites W2013318832 @default.
- W2042248098 cites W2014156704 @default.
- W2042248098 cites W2016431095 @default.
- W2042248098 cites W2016715560 @default.
- W2042248098 cites W2016757806 @default.
- W2042248098 cites W2017218610 @default.
- W2042248098 cites W2022267723 @default.
- W2042248098 cites W2023179983 @default.
- W2042248098 cites W2023716263 @default.
- W2042248098 cites W2027033103 @default.
- W2042248098 cites W2029599963 @default.
- W2042248098 cites W2030437539 @default.
- W2042248098 cites W2033149026 @default.
- W2042248098 cites W2040223276 @default.
- W2042248098 cites W2042587542 @default.
- W2042248098 cites W2043492990 @default.
- W2042248098 cites W2044597421 @default.
- W2042248098 cites W2044940178 @default.
- W2042248098 cites W2045666262 @default.
- W2042248098 cites W2046002177 @default.
- W2042248098 cites W2046439936 @default.
- W2042248098 cites W2047874649 @default.
- W2042248098 cites W2049283634 @default.
- W2042248098 cites W2049498368 @default.
- W2042248098 cites W2050549004 @default.
- W2042248098 cites W2050890227 @default.
- W2042248098 cites W2052022877 @default.
- W2042248098 cites W2052457351 @default.
- W2042248098 cites W2053045290 @default.
- W2042248098 cites W2054519240 @default.
- W2042248098 cites W2057654085 @default.
- W2042248098 cites W2058882191 @default.
- W2042248098 cites W2060529070 @default.
- W2042248098 cites W2061159848 @default.
- W2042248098 cites W2064467571 @default.
- W2042248098 cites W2068151291 @default.
- W2042248098 cites W2069985394 @default.
- W2042248098 cites W2070571430 @default.
- W2042248098 cites W2072683084 @default.
- W2042248098 cites W2077208233 @default.
- W2042248098 cites W2078665311 @default.
- W2042248098 cites W2079191349 @default.
- W2042248098 cites W2083292289 @default.
- W2042248098 cites W2083672182 @default.
- W2042248098 cites W2084829073 @default.
- W2042248098 cites W2086017999 @default.
- W2042248098 cites W2087677551 @default.
- W2042248098 cites W2088242577 @default.
- W2042248098 cites W2088615896 @default.
- W2042248098 cites W2088751725 @default.
- W2042248098 cites W2089503795 @default.
- W2042248098 cites W2089745359 @default.
- W2042248098 cites W2090360531 @default.
- W2042248098 cites W2090634772 @default.
- W2042248098 cites W2093071967 @default.
- W2042248098 cites W2099921765 @default.
- W2042248098 cites W2111198683 @default.
- W2042248098 cites W2126503958 @default.
- W2042248098 cites W2143218566 @default.
- W2042248098 cites W2146303074 @default.