Spectroscopy Division, Modular Laboratories, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India.
J Chem Phys. 2009 Nov 21;131(19):194503. doi: 10.1063/1.3264689.
A comprehensive analysis of theoretical multiplet splittings and intensities of the fine structure components of the Q(1)(0)H(2) + S(0)(0)N(2) transition in a solid parahydrogen crystal is presented. The consideration of higher order anisotropic term responsible for splittings is essential to explain the observed splitting of the three components. The pair interaction parameters DeltaB and DeltaC have been determined by comparing the theoretical splittings with the experimental values. The information about the small splittings (approximately 0.1 cm(-1)) due to crystal-field interaction is completely obscured due to fast hopping of v(') = 1, J(') = 0 H(2) vibron. Also, the theoretical expressions are derived for the intensities of the fine structure components of the Q(v(H(2)))(0) + S(v(N(2)))(0) transition and the theoretical results are compared with the experimental findings.
本文对固态仲氢晶体中 Q(1)(0)H(2) + S(0)(0)N(2)跃迁精细结构分量的理论多重分裂和强度进行了全面分析。考虑到导致分裂的高阶各向异性项对于解释观察到的三个分量的分裂是必不可少的。通过将理论分裂与实验值进行比较,确定了对相互作用参数 DeltaB 和 DeltaC。由于 v(') = 1,J(') = 0 H(2)振子的快速跃迁,由于晶体场相互作用引起的小分裂(约 0.1 cm(-1))的信息完全被掩盖。此外,还推导出了 Q(v(H(2)))(0) + S(v(N(2)))(0)跃迁精细结构分量的强度的理论表达式,并将理论结果与实验结果进行了比较。