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Topological studies related to molecular systems formed during the Big Bang: H 3 + as an example
Author(s) -
Mukherjee Bijit,
Shamasundar K. R.,
Adhikari Satrajit,
Baer Michael
Publication year - 2019
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/qua.25949
Subject(s) - equilateral triangle , adiabatic process , planar , molecule , coupling (piping) , physics , conical surface , topology (electrical circuits) , chemistry , geometry , combinatorics , mathematics , quantum mechanics , materials science , computer science , computer graphics (images) , metallurgy
In the present article are analyzed the non‐adiabatic coupling terms (NACT) for two molecular systems, namely H 3 + and H 3 . In contrast to previous occasions in which the NACTs are studied along (closed) circular contours usually surrounding conical intersections ( ci ), in the present article are studied distribution of the NACTs in (planar) configuration spaces (CS). The motivation for this study has to do with a novel idea being mentioned earlier (Molec. Phys., 116, 2435 [2018]; ArXiv:1801.00103) that NACTs are like a Glue (eventually) associated with the ability of creating molecules and/or protecting them from breaking up. It was found that the distributions of the NACTs due to the two molecules are similar as long as the attention is given to regions close to their equilateral ci s, but then they behave significantly different in other regions. In case of H 3 + , the NACTs are distributed rather uniformly whereas, in case of H 3 they become spiky the closer they approach the diatom axis. The main conclusion of this study is that the glue which has its origin in the NACTs is most likely to be effective in case of H 3 + that explains the creation and later survival of this molecule.