Publikace ÚTF

Analytical continuation in coupling constant method; application to the calculation of resonance energies and widths for organic molecules: Glycine, alanine and valine and dimer of formic acid

Papp, P.; Matejčík, Š.; Mach, P.; Urban, J.; Paidarová, I.; Horáček, J.

The method of analytic continuation in the coupling constant (ACCC) in combination with use of the statistical
Padé approximation is applied to the determination of resonance energy and width of some amino
acids and formic acid dimer. Standard quantum chemistry codes provide accurate data which can be used
for analytic continuation in the coupling constant to obtain the resonance energy and width of organic
molecules with a good accuracy. The obtained results are compared with the existing experimental ones.
typ:article
journal:Chemical Physics
volume:418
pages:8
year:2013
odkaz:
files:
chemphys418_2013_8-13.pdf (700.47 kB)

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