MR-AQCC study on the ground and low-lying excited states of GaI

作者：Yang XZ; Lin MR^*; Zhang BZ

来源：Chemical Physics Letters, 2003, 382(1-2): 160-166.

DOI：10.1016/j.cplett.2003.10.059

All-electron relativistic calculations on the ground and low-lying excited states of the GaI molecule have been performed by using internally contracted multireference average quadratic coupled cluster method. The potential energy curves, the spectroscopic constants and the transition properties of these states are obtained. The C(1)Pi(1) state has a rather shallow potential well (nu';(max) = 4) after considering the spin-orbit coupling effect. The observed continuous absorption with maximum at 32 600 cm(-1) can be attributed to the transitions from the ground state to the C(1)Pi(1) and nearby states. The radiative lifetime of the C(1)Pi(1) state is of the order of a microsecond, while that of the A (3)Pi(0+) and B(3)Pi(1) states are the order of millisecond.

• 出版日期2003-11-28
• 单位南开大学