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首页> 外文期刊>The Journal of Chemical Physics >High resolution laser excitation spectroscopy of the B2E-X2A1 transitions of calcium and strontium monoborohydride
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High resolution laser excitation spectroscopy of the B2E-X2A1 transitions of calcium and strontium monoborohydride

机译：钙和锶一硼氢化物的B2E-X2A1跃迁的高分辨率激光激发光谱

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High resolution spectra of the B 2E-X 2A1 transitions of CaBH4 and SrBH4 have been recorded using laser excitation spectroscopy in a laser ablation/molecular jet source.Because of rotational cooling in the molecular jet and nuclear spin statistics,transitions arising from only the K' = 1<- K"=0,K'=2<-K"=1,and K'-0<- K"-1 subbands have been observed.For each molecule,an analysis of the data using 2E and 2A,symmetric top Hamiltonians yielded rotational,spin-orbit,and spin-rotation parameters for the observed states.For both molecules the rotational constants compare well with those calculated for a tridentate borohydride structure.A large reduction in the spin-orbit splitting and in the metal-ligand separation for each molecule indicates an increase in the amount of d atomic orbital character in the first excited 2E states of the monoborohydrides as compared to the monomethyl derivatives.For each molecule no evidence of internal rotation of the BH4 ligand was found.A change in the magnitude and sign of the spin-rotation constant epsilon1 confirms an energy reordering of the first excited 2E and 2A1 states in both CaBH4 and SrBH4 as compared to CaCH3 and SrCH3.The data also suggest that the B 2El/2 rotational energy levels of CaBH4 may be perturbed by a vibronic component of the A 2A1 state.
机译：在激光烧蚀/分子射流源中使用激光激发光谱记录了CaBH4和SrBH4的B 2E-X 2A1跃迁的高分辨率光谱。由于分子射流中的旋转冷却和核自旋统计，仅由K引起的跃迁'= 1 <-K“ = 0，K'= 2 <-K” = 1，并且观察到K'-0 <-K“ -1子带。对于每个分子，使用2E和2A进行数据分析，对称的顶级哈密顿量产生了观测状态的旋转，自旋和自旋参数。对于这两种分子，其旋转常数都与三齿硼氢化物结构的旋转常数相比较。自旋轨道分裂和与单甲基衍生物相比，每个分子的金属-配体分离表明在单硼氢化物的第一个2E激发态中d原子轨道特征的数量增加。对于每个分子，没有发现BH4配体内部旋转的证据。 mag变旋转自转常数epsilon1的符号和符号确认了与CaCH3和SrCH3相比，CaBH4和SrBH4中的第一激发2E和2A1状态的能量重排。数据还表明，CaBH4的B 2El / 2旋转能级可能被A 2A1状态的振动分量所扰动。

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