The geometric (H/D) isotope effect in porphycene: Grid-based Born-Oppenheimer vibrational wavefunctions vs. multi-component molecular orbital theory

Physical Chemistry Chemical Physics

Volumn 7, Issue 7, 2005, Pages 1368-1373

  Shibl, M F ^a   Tachikawa, M ^b,c   Kuhn O ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

^b YOKOHAMA CITY UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERIUM;

CALCULATION; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYDROGEN BOND; MOLECULAR INTERACTION; QUANTUM MECHANICS; STRUCTURE ANALYSIS; THEORY; VIBRATION;

COMPUTER SIMULATION; DEUTERIUM; HYDROGEN; HYDROGEN BONDING; MODELS, CHEMICAL; PORPHYRINS; QUANTUM THEORY; SURFACE PROPERTIES; VIBRATION;

EID: 17144398403     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b500620a     Document Type: Conference Paper

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