On the structure and dynamics of secondary n -alkyl cations

Journal of Chemical Physics

Volumn 131, Issue 10, 2009, Pages

  East, Allan L L ^a   Bučko, Tomáš ^b   Hafner, Jürgen ^b  

^a UNIVERSITY OF REGINA   (Canada)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ALKYL CATIONS; CLOSED STRUCTURES; COMPUTATIONAL STUDIES; FREE ENERGY SURFACE; MINIMUM-ENERGY STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; MP2/6-31G; OPTIMIZED STRUCTURES; PARTITION FUNCTIONS; RELATIVE IMPORTANCE; SIMULATED STRUCTURE; STRUCTURE AND DYNAMICS; ZERO-POINT VIBRATIONAL ENERGIES;

ALKYLATION; FREE ENERGY; MOLECULAR DYNAMICS; POSITIVE IONS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 70349295460     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3230603     Document Type: Article

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