Outer valence orbital response to proton positions in prototropic tautomers of adenine

Journal of Computational Methods in Sciences and Engineering

Volumn 6, Issue 5-6, 2006, Pages 251-267

  Saha, Saumitra ^a   Wang, Feng ^a   Guerra, Célia Fonseca ^b   Bickelhaupt, F Matthias ^b  

^a SWINBURNE UNIVERSITY OF TECHNOLOGY   (Australia)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

Adenine tautomers; coordinate and momentum space analysis; molecular properties; theoretical orbital momentum distribution

Indexed keywords

CHEMICAL BONDS; DIPOLE MOMENT; ELECTRONIC STRUCTURE; IONIZATION; MOLECULAR ORBITALS; MOMENTUM; NITROGEN;

ADENINE TAUTOMERS; HIGHEST OCCUPIED MOLECULAR ORBITAL; MOLECULAR PROPERTIES; MOMENTUM DISTRIBUTIONS; MOMENTUM SPACES; ORBITAL MOMENTUM; THREE DIMENSIONAL GEOMETRY; VERTICAL IONIZATION ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 84948768549     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2006-65-601     Document Type: Article

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