Agenparl

constants

Agenparl English Educazione Scienza e Tecnologia Social Network

SPECTROSCOPIC PROPERTIES OF OPEN SHELL DIATOMIC MOLECULES USING PIRIS NATURAL ORBITAL FUNCTIONALS

Redazione
(AGENPARL) – LONDON (UNITED KINGDOM), ven 15 gennaio 2021 Spectroscopic properties such as equilibrium distances, vibrational constants, rotational constants, dissociation energies, and excitation energies are calculated for nine heteronuclear diatomic molecules (PH, NF, NH, NO, CS, AlF, ClF, BeO and CF) using an interactive pair model (PNOF7s), that has been......
Agenparl English Educazione Scienza e Tecnologia Social Network

CONFORMATIONAL SAMPLING AND LARGE AMPLITUDE MOTION OF METHYL VALERATE

Redazione
(AGENPARL) – LONDON (UNITED KINGDOM), ven 08 gennaio 2021 The microwave spectrum of the fruit ester methyl valerate was recorded using two molecular jet Fourier transform spectrometers covering the frequency range from 2 to 40 GHz. Quantum chemical calculations yielded 11 minima for the anti ester configuration, among them two......

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