The matrix isolation spectrum of the CH2+ ion

P. R. Bunker; W. P. Kraemer; Per Jensen; Yu Chang Lee; Yuan-Pern Lee

doi:10.1006/jmsp.2002.8636

The matrix isolation spectrum of the CH₂⁺ ion

P. R. Bunker^*, W. P. Kraemer, Per Jensen, Yu Chang Lee, Yuan-Pern Lee

^*Corresponding author for this work

Department of Applied Chemistry

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

9 Scopus citations

Abstract

For CH₂⁺ molecular ions at 5 K we simulate the infrared absorption spectrum, and tabulate all strong absorption lines from 0 to 16 000 cm^-1. We use ab initio potential energy, dipole moment, and transition moment surfaces in conjunction with our program system RENNER, which allows for the Renner-Teller effect and spin-orbit coupling in a full-dimensions calculation. This is done for the purpose of guiding our search for the matrix isolation spectrum; our attempts at finding this spectrum are also described.

Original language	English
Pages (from-to)	419-423
Number of pages	5
Journal	Journal of Molecular Spectroscopy
Volume	216
Issue number	2
DOIs	https://doi.org/10.1006/jmsp.2002.8636
State	Published - Dec 2002

Keywords

CH
Matrix isolation
Spectroscopy

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10.1006/jmsp.2002.8636

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abstract = "For CH2+ molecular ions at 5 K we simulate the infrared absorption spectrum, and tabulate all strong absorption lines from 0 to 16 000 cm-1. We use ab initio potential energy, dipole moment, and transition moment surfaces in conjunction with our program system RENNER, which allows for the Renner-Teller effect and spin-orbit coupling in a full-dimensions calculation. This is done for the purpose of guiding our search for the matrix isolation spectrum; our attempts at finding this spectrum are also described.",

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author = "Bunker, {P. R.} and Kraemer, {W. P.} and Per Jensen and Lee, {Yu Chang} and Yuan-Pern Lee",

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AU - Bunker, P. R.

AU - Kraemer, W. P.

AU - Jensen, Per

AU - Lee, Yu Chang

AU - Lee, Yuan-Pern

PY - 2002/12

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N2 - For CH2+ molecular ions at 5 K we simulate the infrared absorption spectrum, and tabulate all strong absorption lines from 0 to 16 000 cm-1. We use ab initio potential energy, dipole moment, and transition moment surfaces in conjunction with our program system RENNER, which allows for the Renner-Teller effect and spin-orbit coupling in a full-dimensions calculation. This is done for the purpose of guiding our search for the matrix isolation spectrum; our attempts at finding this spectrum are also described.

AB - For CH2+ molecular ions at 5 K we simulate the infrared absorption spectrum, and tabulate all strong absorption lines from 0 to 16 000 cm-1. We use ab initio potential energy, dipole moment, and transition moment surfaces in conjunction with our program system RENNER, which allows for the Renner-Teller effect and spin-orbit coupling in a full-dimensions calculation. This is done for the purpose of guiding our search for the matrix isolation spectrum; our attempts at finding this spectrum are also described.

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KW - Matrix isolation

KW - Spectroscopy

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U2 - 10.1006/jmsp.2002.8636

DO - 10.1006/jmsp.2002.8636

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JF - Journal of Molecular Spectroscopy

IS - 2

ER -

The matrix isolation spectrum of the CH₂⁺ ion

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Keywords

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