Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide
نویسندگان
چکیده
منابع مشابه
Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide.
A combination of Car-Parrinello molecular dynamics (CP-MD) and high-level ab initio quantum chemical calculations has been used to calculate the electronic absorption spectrum of formamide at finite temperatures. Thermally broadened spectra have been obtained by averaging over a large number of single-point multireference configuration interaction excitation energies calculated for geometries s...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2006
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct600244z