Number of the records: 1

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

SYSNO ASEP	0392183
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	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
Author(s)	Papp, P. (SK) Matejčík, Š. (SK) Mach, P. (SK) Urban, J. (SK) Paidarová, Ivana (UFCH-W)_{RID, ORCID} Horáček, J. (CZ)
Source Title	Chemical Physics. - : Elsevier - ISSN 0301-0104 Roč. 418, JUN 2013 (2013), s. 8-13
Number of pages	6 s.
Language	eng - English
Country	NL - Netherlands
Keywords	analytic continuation ; resonances ; vertical attachment energy
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP203/12/0665 GA ČR - Czech Science Foundation (CSF)
Institutional support	UFCH-W - RVO:61388955
UT WOS	000319384500002
EID SCOPUS	84878242604
DOI	10.1016/j.chemphys.2013.03.023
Annotation	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.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2014

Number of the records: 1