这是一篇关于原子单位和常用物理单位转换的博客,主要突出实用性,方便查阅,随时更新。
一、Hatree原子单位
The Hartree atomic units are a system of natural units of measurement which is especially convenient for calculations in atomic physics and related scientific fields, such as computational chemistry and atomic spectroscopy. They are named after the physicist Douglas Hartree. Atomic units are often abbreviated “a.u.” or “au”, not to be confused with the same abbreviation used also for astronomical units, arbitrary units, and absorbance units in other contexts.
摘自Wikipedia:https://en.wikipedia.org/wiki/Hartree_atomic_units
在原子单位制下,ℏ=m=e=1(a.u.),该单位制下相应物理量的单位和转换关系为:
单位 |
符号 |
转换关系 |
长度 |
bohr |
1bohr=0.529177210903(80)A˚ |
能量 |
Hatree |
1Eh=27.211386245988(53)eV |
电荷 |
e |
1e=1.602176634×10−19C |
电荷密度 |
e/bohr3 |
1e/bohr3=6.748334495e/A˚3 |
质量 |
me |
1me=9.1093837015(28)×10−31kg |
力 |
Eh/a0 |
1Eh/a0=51.421eV/A˚ |
二、常用单位转换(随时更新)
1Ry=13.6057eV
1eV=8065.54cm−1
1a.u.=2Ry
1A˚=10−10m
1s=1012ps
1s=1015fs
1eV=1.602×10−19J