Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+

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Title:Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+
Creators:
Češpiva, Ladislav
Bonačič-Koutecký, Vlasta
Koutecký, Jaroslav
Jensen, Per
Hrouda, Vojtěch
Čársky, Petr
Špirko, Vladimír
Hobza, Pavel
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 58, 1, pp. 24-28

Abstract

SCF, 6C-SCF, MP4 and valence-electron full CI calculations were performed in order to determine the potential surface of Na<sub>3</sub><sup>+</sup>. A power series in the variables <i>y</i><sub>i</sub> = 1 - exp (-<i>a</i>∆<i>r</i><sub>i</sub>), where ∆<i>r</i><sub>i</sub> 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 H<sub>3</sub><sup>+</sup>, Na<sub>3</sub><sup>+</sup> behaves as a very rigid molecule and does not exhibit any anomalous anharmonicity. With our best potential surface, MP4, the predicted <i>E'</i> and <i>A</i><sub>1</sub>' fundamental frequencies are 105.1 and 146.7 cm<sup>-1</sup>, and the harmonic <i>E'</i> and <i>A</i><sub>1</sub>' frequencies are 106.5 and 148.3 cm<sup>-1</sup>.

Title:Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+
Creators:
Češpiva, Ladislav
Bonačič-Koutecký, Vlasta
Koutecký, Jaroslav
Jensen, Per
Hrouda, Vojtěch
Čársky, Petr
Špirko, Vladimír
Hobza, Pavel
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:58
Number:1
Page Range:pp. 24-28
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19930024UNSPECIFIED
ID Code:122
Item Type:Article
Deposited On:06 Feb 2009 16:58
Last Modified:06 Feb 2009 15:58

Citation

Češpiva, Ladislav; Bonačič-Koutecký, Vlasta; Koutecký, Jaroslav; Jensen, Per; Hrouda, Vojtěch; Čársky, Petr; Špirko, Vladimír; Hobza, Pavel (1993) Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+. Collection of Czechoslovak Chemical Communications, 58 (1). pp. 24-28. ISSN 0010-0765

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