CI study of rovibrational dependence of nuclear quadrupole coupling constants of all isotopic variants of OH+ in the X3Σ− state

✍ Scribed by Jirîí Fisîer; Jan Vojtík

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 594 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:3<441::aid-qua17>3.0.co;2-6

✦ Synopsis

The 170 and *H quadrupole coupling constants of rovibrational levels of 1701H+, 17@H+, and 16@H+ in their P Zstate have been calculated from molecular wave functions that explicitly describe nuclear motion. The 1 7 0 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@H+ and 1602H+ 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 l7@H+ in its ground state are dominated by the strong oxygen coupling. 0 1996 John Wiley & Sons, Inc. and the submillimeter [lo-121 wave regions. The hyperfine structure of the lowest rotational ( N = 1 -0) transition in the X 3 2 -, v = 0 state of OH+ and the N = 2 + 1 transition of OD+ has been partially resolved [ll, 121. Some hyperfine coupling parameters have also been obtained theoretically [13,14]; the quadrupole hyperfine structure of