CH3+及其氘代同位素的红外振动光谱,AIP Advances

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CH3+及其氘代同位素的红外振动光谱
AIP Advances ( IF 1.4 ) Pub Date : 2019-09-01 , DOI: 10.1063/1.5114693
Gunnar Nyman ₁ , Hua-Gen Yu ₂

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我们报告了 CH3+ 及其氘代同位素体的红外 (IR) 振动光谱的理论研究。我们还报告了这些物种与 HD 和 D2 反应的放热。使用具有精确全维分子哈密顿量的两层 Lanzcos 算法执行计算，基于 Yu 和 Sears [H.-G. Yu 和 TJ Sears，J. Chem。物理。117, 666 (2002)]。在传统的偶极子方法中评估过渡强度。全维偶极矩表面在 CCSD(T)/cc-pVTZ 水平上计算，并使用键矢量方法通过完整性基函数进行拟合。该结果应该有助于理解 CH3+ 在星际介质中的作用，尤其是在哈雷彗星的彗发中。我们报告了 CH3+ 及其氘代同位素体的红外 (IR) 振动光谱的理论研究。我们还报告了这些物种与 HD 和 D2 反应的放热。使用具有精确全维分子哈密顿量的两层 Lanzcos 算法执行计算，基于 Yu 和 Sears [H.-G. Yu 和 TJ Sears，J. Chem。物理。117, 666 (2002)]。在传统的偶极子方法中评估过渡强度。全维偶极矩表面在 CCSD(T)/cc-pVTZ 水平上计算，并使用键矢量方法通过完整性基函数进行拟合。该结果应该有助于理解 CH3+ 在星际介质中的作用，尤其是在哈雷彗星的彗发中。

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Infrared vibrational spectra of CH3+ and its deuterated isotopologues

We report a theoretical study of the infrared (IR) vibrational spectra of CH3+ and its deuterated isotopologues. We also report exothermicities for reactions of these species with HD and D2. The calculations are performed using the two-layer Lanzcos algorithm with an exact full-dimensional molecular Hamiltonian, based on a slightly adjusted potential energy surface of Yu and Sears [H.-G. Yu and T. J. Sears, J. Chem. Phys. 117, 666 (2002)]. The transition strengths are evaluated within the traditional dipole approach. The full-dimensional dipole moment surfaces are calculated at CCSD(T)/cc-pVTZ level and fitted by integrity basis functions using a bond vector method. The results should be helpful for understanding the roles of CH3+ in the interstellar medium, especially in the coma of comet Halley.We report a theoretical study of the infrared (IR) vibrational spectra of CH3+ and its deuterated isotopologues. We also report exothermicities for reactions of these species with HD and D2. The calculations are performed using the two-layer Lanzcos algorithm with an exact full-dimensional molecular Hamiltonian, based on a slightly adjusted potential energy surface of Yu and Sears [H.-G. Yu and T. J. Sears, J. Chem. Phys. 117, 666 (2002)]. The transition strengths are evaluated within the traditional dipole approach. The full-dimensional dipole moment surfaces are calculated at CCSD(T)/cc-pVTZ level and fitted by integrity basis functions using a bond vector method. The results should be helpful for understanding the roles of CH3+ in the interstellar medium, especially in the coma of comet Halley.

更新日期：2019-09-01

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