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The Matrix Isolation Spectrum of the CH2+ Ion

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

Publisher: Elsevier Science
Year: 2002
Tongue: English
Weight: 120 KB
Volume: 216
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.2002.8636

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✦ Synopsis

For CH +

2 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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