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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
- 1.0392183 - ÚFCH JH 2014 RIV NL eng J - Journal Article
Papp, P. - Matejčík, Š. - Mach, P. - Urban, J. - Paidarová, Ivana - Horáček, J.
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.
Chemical Physics. Roč. 418, JUN 2013 (2013), s. 8-13. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA ČR GAP203/12/0665
Institutional support: RVO:61388955
Keywords : analytic continuation * resonances * vertical attachment energy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.028, year: 2013
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.
Permanent Link: http://hdl.handle.net/11104/0221126
Number of the records: 1