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• W3041996864 endingPage "7543" @default.
• W3041996864 startingPage "7528" @default.
• W3041996864 abstract "A potential function is presented for describing a system of flexible H2O molecules based on the single-center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the molecular quadrupole moment as well as the dipole moment with changes in bond length and angle so as to reproduce results of high-level electronic structure calculations. The multipole expansion also includes fixed octupole and hexadecapole moments, as well as anisotropic dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole polarizability tensors. The model contains five adjustable parameters related to the repulsive interaction and damping functions in the electrostatic and dispersion interactions. Their values are adjusted to reproduce the lowest energy isomers of small clusters, (H2O)n with n = 2-6, as well as measured properties of the ice Ih crystal. Subsequent calculations of the energy difference between the various isomer configurations of the clusters show that SCME/f gives good agreement with results of electronic structure calculations and represents a significant improvement over the previously presented rigid SCME potential function. Analysis of the vibrational frequencies of the clusters and structural properties of ice Ih crystal show the importance of accurately describing the variation of the quadrupole moment with molecular structures." @default.
• W3041996864 created "2020-07-16" @default.
• W3041996864 creator A5051422609 @default.
• W3041996864 creator A5067561403 @default.
• W3041996864 creator A5074549748 @default.
• W3041996864 creator A5082053844 @default.
• W3041996864 creator A5086016547 @default.
• W3041996864 date "2022-11-17" @default.
• W3041996864 modified "2023-10-16" @default.
• W3041996864 title "Transferable Potential Function for Flexible H₂O Molecules Based on the Single-Center Multipole Expansion" @default.
• W3041996864 cites W1837057750 @default.
• W3041996864 cites W1848849478 @default.
• W3041996864 cites W1974382580 @default.
• W3041996864 cites W1975053245 @default.
• W3041996864 cites W1976499671 @default.
• W3041996864 cites W1981491642 @default.
• W3041996864 cites W1984686137 @default.
• W3041996864 cites W1986025575 @default.
• W3041996864 cites W1986350436 @default.
• W3041996864 cites W1986813980 @default.
• W3041996864 cites W1991432121 @default.
• W3041996864 cites W1991731291 @default.
• W3041996864 cites W1993156367 @default.
• W3041996864 cites W1993397673 @default.
• W3041996864 cites W1993629105 @default.
• W3041996864 cites W1994732149 @default.
• W3041996864 cites W1999198135 @default.
• W3041996864 cites W2000456051 @default.
• W3041996864 cites W2002497423 @default.
• W3041996864 cites W2004303971 @default.
• W3041996864 cites W2007889288 @default.
• W3041996864 cites W2008435912 @default.
• W3041996864 cites W2010154212 @default.
• W3041996864 cites W2012269163 @default.
• W3041996864 cites W2012839646 @default.
• W3041996864 cites W2017493899 @default.
• W3041996864 cites W2017623965 @default.
• W3041996864 cites W2024726841 @default.
• W3041996864 cites W2024872256 @default.
• W3041996864 cites W2027391527 @default.
• W3041996864 cites W2030864702 @default.
• W3041996864 cites W2033134911 @default.
• W3041996864 cites W2042295541 @default.
• W3041996864 cites W2045145032 @default.
• W3041996864 cites W2048400838 @default.
• W3041996864 cites W2048643715 @default.
• W3041996864 cites W2054194177 @default.
• W3041996864 cites W2055416238 @default.
• W3041996864 cites W2056852536 @default.
• W3041996864 cites W2059685129 @default.
• W3041996864 cites W2063609084 @default.
• W3041996864 cites W2065163299 @default.
• W3041996864 cites W2065587382 @default.
• W3041996864 cites W2067718414 @default.
• W3041996864 cites W2068033427 @default.
• W3041996864 cites W2068773017 @default.
• W3041996864 cites W2074117796 @default.
• W3041996864 cites W2074256388 @default.
• W3041996864 cites W2075393824 @default.
• W3041996864 cites W2075798995 @default.
• W3041996864 cites W2079480651 @default.
• W3041996864 cites W2080143780 @default.
• W3041996864 cites W2082585786 @default.
• W3041996864 cites W2085186578 @default.
• W3041996864 cites W2086061253 @default.
• W3041996864 cites W2088801901 @default.
• W3041996864 cites W2089298986 @default.
• W3041996864 cites W2089788111 @default.
• W3041996864 cites W2090204641 @default.
• W3041996864 cites W2093157284 @default.
• W3041996864 cites W2095198441 @default.
• W3041996864 cites W2102086705 @default.
• W3041996864 cites W2105204776 @default.
• W3041996864 cites W2110300847 @default.
• W3041996864 cites W2110872379 @default.
• W3041996864 cites W2121470966 @default.
• W3041996864 cites W2130512516 @default.
• W3041996864 cites W2136567909 @default.
• W3041996864 cites W2138962677 @default.
• W3041996864 cites W2141100315 @default.
• W3041996864 cites W2145320635 @default.
• W3041996864 cites W2294031160 @default.
• W3041996864 cites W2312528888 @default.
• W3041996864 cites W2312878083 @default.
• W3041996864 cites W2316014709 @default.
• W3041996864 cites W2318267767 @default.
• W3041996864 cites W2322309223 @default.
• W3041996864 cites W2330854995 @default.
• W3041996864 cites W2332886019 @default.
• W3041996864 cites W2333408473 @default.
• W3041996864 cites W2335172671 @default.
• W3041996864 cites W2397139855 @default.
• W3041996864 cites W2461609727 @default.
• W3041996864 cites W2470344031 @default.
• W3041996864 cites W2472550284 @default.
• W3041996864 cites W2521907505 @default.
• W3041996864 cites W2529458179 @default.
• W3041996864 cites W2529510214 @default.

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