Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra

Name: Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra
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Bouř, Petr; Keiderling, T. A.

Number of the records: 1

Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra

1.

SYSNO ASEP	0194406
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Ostatní články
Title	Partial optimization of molecular geometry in normal coordinates and use as a tool for simulation of vibrational spectra
Author(s)	Bouř, Petr (UOCHB-X)_{RID, ORCID} Keiderling, T. A. (US)
Source Title	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 117, č. 9 (2002), s. 4126-4132
Number of pages	7 s.
Language	eng - English
Country	US - United States
Keywords	vibrational spectra
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	IAA4055104 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR)
	GA203/01/0031 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z4055905 - UOCHB-X
Annotation	A normal mode coordinate-based molecular optimization algorithm was implemented.
Workplace	Institute of Organic Chemistry and Biochemistry
Contact	asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
Year of Publishing	2003

Number of the records: 1