Predicted IR spectra of Ti8C12 and Ti8 C12+

Sergey A. Varganov; Timothy J. Dudley; Mark S. Gordon

doi:10.1016/j.cplett.2006.08.049

Predicted IR spectra of Ti₈C₁₂ and Ti₈ C₁₂⁺

Sergey A. Varganov, Timothy J. Dudley, Mark S. Gordon^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The IR spectra of neutral Ti₈C₁₂ metallocarbohedryne (Met-Car) and its cation are predicted based on the complete active space self-consistent field (CASSCF) method. The blue shift predicted for the C-C stretching frequency in Ti₈ C₁₂⁺ with respect to neutral Ti₈C₁₂ is in agreement with experimental results. The triply degenerate C-C stretching mode splits into doubly and singly degenerate modes as a result of the Ti₈C₁₂ Jahn-Teller distortion from T_d to D_2d symmetry. The splitting is small for the neutral cluster, but it is significant for the cation.

Original language	English
Pages (from-to)	49-51
Number of pages	3
Journal	Chemical Physics Letters
Volume	429
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2006.08.049
Publication status	Published - 29 Sept 2006

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10.1016/j.cplett.2006.08.049

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title = "Predicted IR spectra of Ti8C12 and Ti8 C12+",

abstract = "The IR spectra of neutral Ti8C12 metallocarbohedryne (Met-Car) and its cation are predicted based on the complete active space self-consistent field (CASSCF) method. The blue shift predicted for the C-C stretching frequency in Ti8 C12+ with respect to neutral Ti8C12 is in agreement with experimental results. The triply degenerate C-C stretching mode splits into doubly and singly degenerate modes as a result of the Ti8C12 Jahn-Teller distortion from Td to D2d symmetry. The splitting is small for the neutral cluster, but it is significant for the cation.",

author = "Varganov, {Sergey A.} and Dudley, {Timothy J.} and Gordon, {Mark S.}",

year = "2006",

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doi = "10.1016/j.cplett.2006.08.049",

language = "English",

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T1 - Predicted IR spectra of Ti8C12 and Ti8 C12+

AU - Varganov, Sergey A.

AU - Dudley, Timothy J.

AU - Gordon, Mark S.

PY - 2006/9/29

Y1 - 2006/9/29

N2 - The IR spectra of neutral Ti8C12 metallocarbohedryne (Met-Car) and its cation are predicted based on the complete active space self-consistent field (CASSCF) method. The blue shift predicted for the C-C stretching frequency in Ti8 C12+ with respect to neutral Ti8C12 is in agreement with experimental results. The triply degenerate C-C stretching mode splits into doubly and singly degenerate modes as a result of the Ti8C12 Jahn-Teller distortion from Td to D2d symmetry. The splitting is small for the neutral cluster, but it is significant for the cation.

AB - The IR spectra of neutral Ti8C12 metallocarbohedryne (Met-Car) and its cation are predicted based on the complete active space self-consistent field (CASSCF) method. The blue shift predicted for the C-C stretching frequency in Ti8 C12+ with respect to neutral Ti8C12 is in agreement with experimental results. The triply degenerate C-C stretching mode splits into doubly and singly degenerate modes as a result of the Ti8C12 Jahn-Teller distortion from Td to D2d symmetry. The splitting is small for the neutral cluster, but it is significant for the cation.

UR - http://www.scopus.com/inward/record.url?scp=33748437200&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2006.08.049

DO - 10.1016/j.cplett.2006.08.049

M3 - Article

SN - 0009-2614

VL - 429

SP - 49

EP - 51

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Predicted IR spectra of Ti₈C₁₂ and Ti₈ C₁₂⁺

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