Ab initio calculations of nuclear quadrupole coupling constants of low-lying rovibrational levels in the X1Σ+ and a1Σ+ states of all isotopic species of LiH

✍ Scribed by I. Paidarová; J. Vojtík; L. Češpiva; J. Š;vrda; V. Špirko

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 579 KB
• Volume: 38
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560380224

✦ Synopsis

Abstract

The ^2^H, ^6^Li, and ^7^Li quadrupole coupling constants of the low‐lying rovibrational levels in the X^1^∑^+^ and A^1^∑^+^ electronic states of ^7^Li^2^H, ^6^Li^2^H, ^7^Li^1^H, and ^6^Li^1^H are calculated from molecular wave functions which explicitly describe nuclear motion. Except for the lithium coupling constants in the A^1^∑^+^ state, the vibrational dependence of the nuclear quadrupole coupling is found to be significant for all the studied isotopic species. On the other hand, the rotational dependence appears to be important only for the deuteron coupling constant of ^7^Li^2^H and ^6^Li^2^H in the A^1^∑^+^ state. Special attention is paid to relative magnitudes of the Li and D quadrupole coupling constants in the ^7^Li^2^H and ^6^Li^2^H isotopic species. The information about the relative magnitudes and their changes with vibrational excitation is used to outline a theoretical approach to the interpretation of the hyperfine structure of the spectra of these species.