Rho-axis-system hamiltonian for molecules with one large amplitude internal motion

Viktor Szalay; Attila G.Casazar; Julio Santos; Juan Ortigoso

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Rho-axis-system hamiltonian for molecules with one large amplitude internal motion

机译：具有大幅度内运动的分子的Rho轴系统哈密顿量

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The rho-axis system and the rho-axis-system Hamiltonian were devised and formulated to describe the rotational-internal-rotational motion of molecules possessing certain local geometrical symmetries. Nevertheless,they were employed to molecules without the required symmetries and apparently lying outside the range of their applicability. To justify such applications and to facilitate first-principles calculation of the corresponding spectroscopic parameters,the rho-axis-system and the rho-axis system Hamiltonian must be derived without assuming or imposing symmetry constraints. A derivation satisfying this requirement is described,and the rho-axis method is extended to molecules having a large amplitude internal motion of any kind.

机译：设计并制定了流轴系统和流轴系统哈密顿量，以描述具有某些局部几何对称性的分子的内部旋转运动。然而，它们被用于没有所需对称性并且显然在其适用范围之外的分子。为了证明这种应用的合理性并促进相应光谱参数的第一性原理的计算，必须在不假设或不施加对称约束的情况下推导流轴系统和流轴系统哈密顿量。描述了满足该要求的推导，并且将流轴方法扩展到具有任何形式的大幅度内运动的分子。

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《The Journal of Chemical Physics》 |2003年第15期|共5页
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Viktor Szalay; Attila G.Casazar; Julio Santos; Juan Ortigoso;
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1. Rho-axis-system hamiltonian for molecules with one large amplitude internal motion [J] . Viktor Szalay, Attila G.Casazar, Julio Santos, The Journal of Chemical Physics . 2003,第15期

机译：具有大幅度内运动的分子的Rho轴系统哈密顿量
2. Electron Diffraction Analysis for the Molecules with Multiple Large-Amplitude Motions. 3-Nitrostyrene-A Molecule with Two Internal Rotors [J] . Kovtun Dmitry M., Kochikov Igor V., Tarasov Yury I. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2015,第9期

机译：具有多个大振幅运动的分子的电子衍射分析。具有两个内部转子的3-硝基苯乙烯-A分子
3. Simple Method of the Formation of the Hamiltonian Matrix for Some Schrodinger Equations Describing the Molecules with Large Amplitude Motions [J] . George А. Pitsevich, Alex E. Malevich Optics and Photonics Journal . 2012,第4期

机译：某些描述大幅度运动的分子的Schrodinger方程组的哈密顿矩阵形成的简单方法
4. Spectroscopic and electro-optical exhibitions of large amplitude motions within MH3 and LMX3 type molecules [C] . A.V. Romanets, Kurchatov Institute, Moscow, 12th Symposium and School on High-Resolution Molecular Spectroscopy . 1997

机译：MH3和L MX3型分子内大幅度运动的光谱和电光展示
5. Development of the vibration-torsion-rotation Hamiltonian for symmetric-top molecules with large amplitude internal rotation from their high resolution infrared bands [D] . Borvayeh, Leila 2009

机译：从高分辨率红外波段对内旋大振幅对称顶部分子的振动-扭转-旋转哈密顿量的开发
6. A Hybrid Program for Fitting Rotationally Resolved Spectra of Floppy Molecules with One Large-Amplitude Rotatory Motion and One Large-Amplitude Oscillatory Motion [O] . Isabelle Kleiner, Jon T. Hougen -1

机译：具有一个大振幅旋转运动和一个大振幅振动运动的软盘分子的旋转分辨谱拟合的混合程序。
7. Simple Method of the Formation of the Hamiltonian Matrix for Some Schrodinger Equations Describing the Molecules with Large Amplitude Motions [O] . 2012

机译：某些描述大振幅运动分子的Schrodinger方程组的哈密顿矩阵形成的简单方法

Rho-axis-system hamiltonian for molecules with one large amplitude internal motion

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