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CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH + in the X 3 Σ − state
Author(s) -
Fisîer Jirîí,
Vojtík Jan
Publication year - 1996
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(1996)57:3<441::aid-qua17>3.0.co;2-6
Subject(s) - quadrupole , rotational–vibrational spectroscopy , hyperfine structure , deuterium , atomic physics , coupling constant , chemistry , coupling (piping) , excitation , ground state , physics , excited state , materials science , quantum mechanics , metallurgy
The 17 O and 2 H quadrupole coupling constants of rovibrational levels of 17 O 1 H + , 17 O 2 H + , and 16 O 2 H + in their X 3 Σ − state have been calculated from molecular wave functions that explicitly describe nuclear motion. The 17 O quadrupole coupling is predicted to be strong and its vibrational dependence differs from that known for other nuclei A in the first‐row hydrides AH or AH + . The deuterium coupling in 17 O 2 H + and 16 O 2 H + is found to be weak and its behavior is similar to that of other first‐row hydrides. The change with rotational excitation is unimportant. The quadrupole hyperfine patterns of 17 O 2 H + in its ground state are dominated by the strong oxygen coupling. © 1996 John Wiley & Sons, Inc.