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First‐principles simulation of the UV absorption spectrum of ketene
Author(s) -
Nooijen Marcel
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10724
Subject(s) - ketene , excited state , excited electronic state , absorption spectroscopy , chemistry , synchrotron radiation , absorption (acoustics) , coupled cluster , atomic physics , spectrum (functional analysis) , synchrotron , physics , optics , quantum mechanics , molecule , organic chemistry
The absorption spectrum of ketene (CH 2 CO) in the 145‐ to 220‐nm region is calculated completely from first principles and compared to a recent high‐resolution synchrotron radiation experiment J Chem Phys 2002, 117, 4306. The simulations are based on a vibronic model, which is extracted from routinely applicable coupled cluster calculations for electronically excited states. Nonadiabatic effects are assessed by a comparison of the vibronic model simulations with Franck–Condon calculations and are found to be important to understand various aspects of the absorption spectrum of ketene. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003