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• W3205754416 abstract "A full-dimensional ab initio potential energy surface (PES) and dipole moment surface (DMS) for the ammonia dimer (NH3)2 are reported. The database of the PES consists of 27 736 ab initio energy points and all of these points were calculated at the UCCSD(T)-F12a/AVTZ level. The PES was fitted by using the fundamental invariant neural network (FI-NN) method that satisfies the permutational symmetry of identical atoms, and the root mean square fitting error for the PES is very small as low as 0.562 meV. The geometries for the (NH3)2 DMS are the same as those used for the PES and are calculated at the XYG3/AVTZ level. This PES can describe a variety of internal floppy motions, including all kinds of vibrational modes no matter intermolecular or intramolecular. The CCSD(T)-PES can dissociate correctly to two NH3 monomers, with De = 1135.55 cm-1 (13.58 kJ/mol) which agrees accurately with the 13.5 ± 0.3 kJ/mol predicted by previous work." @default.
• W3205754416 created "2021-10-25" @default.
• W3205754416 creator A5024439289 @default.
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• W3205754416 date "2021-10-28" @default.
• W3205754416 modified "2023-10-17" @default.
• W3205754416 title "A full-dimensional <i>ab initio</i> potential energy and dipole moment surfaces for (NH3)2" @default.
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• W3205754416 doi "https://doi.org/10.1063/5.0072063" @default.
• W3205754416 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34717358" @default.
• W3205754416 hasPublicationYear "2021" @default.
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