Investigations of nuclear dynamics of LaI3 molecule. I. Potential functions of normal vibrations in harmonic and anharmonic approximations

被引：0

作者：

N. I. Giricheva

G. V. Girichev

S. V. Smorodin

机构：

[1] Ivanovo State University,

[2] Ivanovo State Chemical Technological University,undefined

来源：

Journal of Structural Chemistry | 2007年 / 48卷

关键词：

gas electron diffraction; quantum chemistry; molecular structure; vibrational frequencies; potential function; anharmonicity; lanthanum triiodide;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

The potential energy surface of the LaI3 molecule is scanned along the normal coordinate by a B3LYP/SDD, SDD method. It is shown that a nonplanar ν2(A2″) vibrational potential function is most anharmonic. The effect of anharmonicity on the root mean square amplitudes of vibrations and the vibrational molecule spectrum is stated.

引用

页码：407 / 416

页数：9

共 3 条

[1] Investigations of nuclear dynamics of LaI3 molecule.: I.: Potential functions of normal vibrations in harmonic and anharmonic approximations
Giricheva, N. I.
Girichev, G. V.
Smorodin, S. V.
JOURNAL OF STRUCTURAL CHEMISTRY, 2007, 48 (03) : 407 - 416
[2] Internal dynamics of the LaI3 molecule. II. Thermal average structure of the molecule and mean square vibration amplitudes
N. I. Giricheva
G. V. Girichev
S. V. Smorodin
Journal of Structural Chemistry, 2007, 48 : 593 - 599
[3] Internal dynamics of the LaI3 molecule.: II.: Thermal average structure of the molecule and mean square vibration amplitudes
Giricheva, N. I.
Girichev, G. V.
Smorodin, S. V.
JOURNAL OF STRUCTURAL CHEMISTRY, 2007, 48 (04) : 593 - 599

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