A theoretical study of the re-vibrational spectrum of the X state of CH3

Authors
Schwenke, DW
Citation
Dw. Schwenke, A theoretical study of the re-vibrational spectrum of the X state of CH3, SPECT ACT A, 55(3), 1999, pp. 731-738
Citations number
15
Categorie Soggetti
Spectroscopy /Instrumentation/Analytical Sciences
Journal title
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN journal
13861425 → ACNP
Volume
55
Issue
3
Year of publication
1999
Pages
731 - 738
Database
ISI
SICI code
1386-1425(199903)55:3<731:ATSOTR>2.0.ZU;2-Z
Abstract
We have computed the potential energy surface and dipole moment function fo r the X state of CH3 using multireference correlated wave functions. These are then used in nuclear dynamics calculations to compute experimental obse rvations. Our results are compared to experimental data where available, an d good agreement is obtained. (C) 1999 Elsevier Science B.V. All rights res erved.