A Molecular Orbital Study of the Dipole Moment of HF, LiH, and HeH+
The threshold bond distances of electron transfer in the typical heteronuclear diatomic molecules, HF, LiH, and HeH+ have been studied in conjunction with the dipole moments by using ab initio molecular orbital method. The electron transfer begins at 3 ? for HF, 6 ? for LiH, and 4 ? for HeH+, and the dipole moments have their maxima at 1.2 ? for HF, 2.4 ? for LiH, and 0.8 ? after the electrostatic correction for HeH+.
- Chemistry Letters
Chemistry Letters 41 (12), 1642-1643, 2012-12