Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+
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Published:1993
Issue:1
Volume:58
Page:24-28
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ISSN:0010-0765
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Container-title:Collection of Czechoslovak Chemical Communications
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language:en
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Short-container-title:Collect. Czech. Chem. Commun.
Author:
Češpiva Ladislav,Bonačič-Koutecký Vlasta,Koutecký Jaroslav,Jensen Per,Hrouda Vojtěch,Čársky Petr,Špirko Vladimír,Hobza Pavel
Abstract
SCF, 6C-SCF, MP4 and valence-electron full CI calculations were performed in order to determine the potential surface of Na3+. A power series in the variables yi = 1 - exp (-a∆ri), where ∆ri are bond length displacements from equilibrium, has been fitted through the surface obtained and used in a variational rotation-vibration calculations with a basis set of products of Morse-oscillator eigenfunctions and symmetric top rotational wave functions. In contrast to H3+, Na3+ behaves as a very rigid molecule and does not exhibit any anomalous anharmonicity. With our best potential surface, MP4, the predicted E' and A1' fundamental frequencies are 105.1 and 146.7 cm-1, and the harmonic E' and A1' frequencies are 106.5 and 148.3 cm-1.
Publisher
Institute of Organic Chemistry & Biochemistry
Subject
General Chemistry
Cited by
1 articles.
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