科研之友
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摘要
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 angstrom for HF, 6 angstrom for LiH, and 4 angstrom for HeH+, and the dipole moments have their maxima at 1.2 angstrom for HF, 2.4 angstrom for LiH, and 0.8 angstrom after the electrostatic correction for HeH+.
- 出版日期2012-12-5
