多球非正交内坐标中线性 A2B2 型分子的动能算子

IF 0.9 Q4 OPTICS
A. E. Protasevich, A. V. Nikitin
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引用次数: 0

摘要

摘要 获得了 A2B2 型线性对称分子在多面体非正交内坐标(键长和键间角)下的振动-旋转动能算子的形式。非正交坐标在计算重线性分子(如 C2F2 和 C2Cl2)的波函数方面具有优势;它们还简化了属于这种类型分子的振动-旋转光谱线强度的计算。这项工作是工作[1]的继续,在工作[1]中获得了正交坐标中的动能算子形式。为了验证推导出的表达式,计算了乙炔分子的低振动-旋转能级。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Kinetic Energy Operator for Linear A2B2 Type Molecules in Polyspherical Nonorthogonal Internal Coordinates

Kinetic Energy Operator for Linear A2B2 Type Molecules in Polyspherical Nonorthogonal Internal Coordinates

Kinetic Energy Operator for Linear A2B2 Type Molecules in Polyspherical Nonorthogonal Internal Coordinates

The form of the vibrational-rotational operator of kinetic energy for linear symmetric molecules of the A2B2 type in polyspherical nonorthogonal internal coordinates (bond lengths and angles between bonds) is obtained. Nonorthogonal coordinates have advantages in calculating the wave functions of heavy linear molecules, for example, C2F2 and C2Cl2; they also simplify the calculation of the intensity of vibrational-rotational spectral lines of molecules belonging to this type. This work is a continuation of work [1], in which the form of the kinetic energy operator in orthogonal coordinates was obtained. To verify the expressions derived, the lower vibrational-rotational energy levels of the acetylene molecule are calculated.

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来源期刊
CiteScore
2.40
自引率
42.90%
发文量
84
期刊介绍: Atmospheric and Oceanic Optics  is an international peer reviewed journal that presents experimental and theoretical articles relevant to a wide range of problems of atmospheric and oceanic optics, ecology, and climate. The journal coverage includes: scattering and transfer of optical waves, spectroscopy of atmospheric gases, turbulent and nonlinear optical phenomena, adaptive optics, remote (ground-based, airborne, and spaceborne) sensing of the atmosphere and the surface, methods for solving of inverse problems, new equipment for optical investigations, development of computer programs and databases for optical studies. Thematic issues are devoted to the studies of atmospheric ozone, adaptive, nonlinear, and coherent optics, regional climate and environmental monitoring, and other subjects.
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