Electronic states and spectroscopic properties of SiTe and SiTe+

Chattopadhyaya S; Pramanik A; Banerjee A; Das KK

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Electronic states and spectroscopic properties of SiTe and SiTe+

机译：SiTe和SiTe +的电子态和光谱性质

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Ab initio based configuration interaction calculations have been carried out to study the low-lying electronic states and spectroscopic properties of the heaviest nonradioactive silicon chalcogenide molecule and its monopositive ion. Spectroscopic constants and potential energy curves of states of both SiTe and SiTe+ within 5 eV are reported. The calculated dissociation energies of SiTe and SiTe+ are 4.41 and 3.52 eV, respectively. Effects of the spin-orbit coupling on the electronic spectrum of both the species are studied in detail. The spin-orbit splitting between the two components of the ground state of SiTe+ is estimated to be 1880 cm(-1). Transitions such as 0(+)(II)-X-1 Sigma(+)(0+), 0+(III)-X-1 Sigma(+)(0+), E (1)Sigma(+)(0+) -X-1 Sigma(+)(0+), and A(1)Pi(1)-(XT0++)-T-1 are predicted to be strong in SiTe. The radiative lifetime of the A(1)Pi state is less than a microsecond. The X-2(2)Pi(1/2)-X-1(2)Pi(3/2) transition in SiTe+ is allowed due to spin-orbit mixing. However, it is weak in intensity with a partial lifetime for the X-2 state of about 108 ms. The electric dipole moments of both SiTe and SiTe+ in their low-lying states are calculated. The vertical ionization energies for the ionization of the ground-state SiTe to different ionic states are also reported.

机译：已经进行了从头算的配置相互作用计算，以研究最重的非放射性硅硫属元素化物分子及其单正离子的低电子态和光谱性质。报告了在5 eV内SiTe和SiTe +的光谱常数和势能曲线。计算得出的SiTe和SiTe +的解离能分别为4.41和3.52 eV。详细研究了自旋轨道耦合对两种物质电子光谱的影响。 SiTe +基态的两个分量之间的自旋轨道分裂估计为1880 cm（-1）。诸如0（+）（II）-X-1 Sigma（+）（0 +），0+（III）-X-1 Sigma（+）（0 +），E（1）Sigma（+）（预计SiTe中0+）-X-1 Sigma（+）（0+）和A（1）Pi（1）-（XT0 ++）-T-1较强。 A（1）Pi态的辐射寿命小于一微秒。由于自旋轨道混合，允许在SiTe +中进行X-2（2）Pi（1/2）-X-1（2）Pi（3/2）过渡。但是，它的强度很弱，对于X-2状态，其部分寿命约为108 ms。计算了处于低态的SiTe和SiTe +的电偶极矩。还报道了用于将基态SiTe电离为不同离子态的垂直电离能。

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来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第44期|共9页
作者
Chattopadhyaya S; Pramanik A; Banerjee A; Das KK;
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正文语种 eng
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RELATIVISTIC EFFECTIVE POTENTIALS; SPIN-ORBIT OPERATORS; CONFIGURATION-INTERACTION; SILICON MONOSELENIDE; CI CALCULATIONS; SPECTRUM; SYSTEM;

机译：相对论有效势;自旋算子;构型相互作用;单硅硅酮;CI计算;光谱;系统;

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Electronic states and spectroscopic properties of SiTe and SiTe+

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