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- W2012350954 abstract "La structure géométrique et le champ de forces de valence complet de la molécule de formiate de méthyle HCOOCH3 ont été déterminés à partir d'un calcul de fonction d'onde moléculaire de type PCILO. L'utilisation rationnelle de facteurs correctifs, ajustés de façon statistique sur un ensemble de molécules dont on connaît de façon précise les données expérimentales, a conduit à un champ de forces qui permet d'interpréter de façon très satisfaisante les spectres vibrationnels de la molécule de formiate de méthyle et de trois de ses dérivés deutériés. The complete quadratic force fields and geometry have been calculated from PCILO wavefunctions for the HCOOCH3 molecule. One empirical factor had to be applied to obtain good agreement. The complete set of force constants as well as the vibrational frequencies of HCOOCH3, DCOOCH3, HCOOCD3 and DCOOCD3 are well reproduced. The force field obtained seems reliable enough to allow a critical judgement of the experimental results to be made." @default.
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- W2012350954 date "1979-01-01" @default.
- W2012350954 modified "2023-09-26" @default.
- W2012350954 title "Determination theorique du spectre de vibration moleculaire du formiate de methyle a partir de la methode PCILO" @default.
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- W2012350954 doi "https://doi.org/10.1016/0022-2860(79)80245-8" @default.
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