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On the fragmentation dynamics of NH 3 → NH 2 + H. II. Diatomics‐in‐molecules potential energy surfaces
Author(s) -
Polák Rudolf,
Paidarová Ivana,
Kuntz Philip J.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:6<659::aid-qua9>3.0.co;2-v
Subject(s) - diatomic molecule , dissociation (chemistry) , chemistry , potential energy , potential energy surface , polyatomic ion , molecule , fragmentation (computing) , atomic physics , computational chemistry , chemical physics , physics , computer science , organic chemistry , operating system
The earlier developed diatomics‐in‐molecules (DIM) model structure for ammonia is used to design a model potential energy surface describing the hydrogen abstraction from H(SINGLEBOND)NH 2 in the A˜ state. The adequate model representation of the dissociation process serves to illustrate that even a DIM model of a large size with respect to both the dimensions of the DIM polyatomic basis set and diatomic mixing matrices is amenable to adjustment to target properties. The only proviso in the step of adjusting the DIM surfaces by effective manipulation of diatomic interaction matrices is that the DIM diatomic bases need to be orthogonal. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 659–668, 1997