Calculation of Vibrational Levels of Three-Atomic Molecules in the Ground Rotational State on Example of NO_2

机译：以NO_2为例计算基态旋转状态下三原子分子的振动能级

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A new method, allowing calculation all bound vibrational states of threeatomic molecules (J=0), was applied to NO_2. The advantage of the method as compared to the proceeding one is the high calculation speed for the whole vibrational spectrum (at least 1000 times faster). The obtained values are in a excellent agreement with the values of [1]. Unfortunately, this method doesn't provide eigenfunctions.

机译：将允许计算三个原子分子的所有束缚振动状态（J = 0）的新方法应用于NO_2。与前一种方法相比，该方法的优点是整个振动谱的计算速度高（至少快1000倍）。所获得的值与[1]的值非常一致。不幸的是，该方法不提供本征函数。

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来源
《Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A》|2005年|74-76|共3页
会议地点 Loutraki(GR)
作者
D.S. Bezrukov; Yu.V. Novakovskaya; A. Baeck; G. Nyman;
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作者单位

Laboratory of Quantum Mechanics and Molecular Structure, Faculty of Chemistry, Moscow State University, 119992 Moscow, Russia;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
vibrational levels; hyperspherical coordinates; nitrogen dioxide;

机译：振动水平；超球坐标二氧化氮;

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专利

1. Determination of dunham coefficients and calculation of the energies of highly excited vibrational-rotational levels of the carbon monoxide molecule in the electronic ground state [J] . Voitsekhovskaya OK, Kashirskii DE, Korchikov VS Moscow University Physics Bulletin . 2010,第5期

机译：电子基态下一氧化碳分子的邓纳姆系数的确定和高激发振动-旋转能级的能量计算
2. CALCULATION OF ROTATION-VIBRATION ENERGY LEVELS IN GROUND STATE C-3 BY A BORN-OPPENHEIMER-TYPE SEPARATION OF THE VIBRATIONAL MOTIONS [J] . Spirko V., Jensen P., Mengel M. Journal of Molecular Spectroscopy . 1997,第1期

机译：振动波的移动一分子型分离计算C-3地基中的旋转振动能级
3. On the relationship between molecular spectroscopy and statistical mechanics: Calculation of vibrational-rotational energy levels and partition functions in the ground electronic state of BC2 [J] . Sen?anski Milan V., Stojanovi? Ljiljana, Jerosimi? Stanka, Journal of the Serbian Chemical Society . 2011,第4期

机译：关于分子光谱学与统计力学之间的关系：BC2的基态电子振动能级和分配函数的计算
4. Calculation of Vibrational Levels of Three-Atomic Molecules in the Ground Rotational State on Example of NO_2 [C] . D.S. Bezrukov, Yu.V. Novakovskaya, A. Baeck, Advances in Computational Methods in Sciences and Engineering 2005 vol.4A; Lecture Series on Computer and Computational Sciences; vol.4A . 2005

机译：以NO_2为例计算基态旋转状态下三原子分子的振动能级
5. Raman and infrared spectra, conformational stability, barriers to internal rotation, ab initio calculations, and vibrational assignments of some halopropenes and substituted dimethyl ether molecules. [D] . Tang, Qun. 1993

机译：拉曼光谱和红外光谱，构象稳定性，内部旋转的障碍，从头算和某些卤代丙烯和取代的二甲醚分子的振动分配。
6. Rotational Spectra of Symmetric Top Molecules in Ground and Different Vibrational Excited States and Phenomenon of Resonance – Applying in CF3CCH [O] . Masoud Motamedi 2007

机译：基态和不同振动激发态中对称顶部分子的旋转光谱及共振现象–在CF3CCH中的应用
7. On the relationship between molecular spectroscopy and statistical mechanics: calculation of vibrational–rotational energy levels and partition functions in the ground electronic state of BC2 [O] . STANKA JEROSIMIĆ, LJILJANA STOJANOVIĆ, MILJENKO PERIĆ, 2011

机译：分子光谱与统计力学的关系：BC2地电子态振动 - 旋转能级和分配函数的计算
8. Ground States of Molecules. 44. MINDO/3 Calculations of Absolute Heat Capacities and Entropies of Molecules without Internal Rotations. [R] . Dewar, M. J. S., Ford, G. P. 1977

机译：分子的基态。 44. mINDO / 3无内部旋转的分子的绝对热容和熵的计算。

Calculation of Vibrational Levels of Three-Atomic Molecules in the Ground Rotational State on Example of NO_2

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