First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier, and vibrational spectra of the elusive C3v-symmetric buckybowl: Sumanene, C21H12

Journal of Physical Chemistry A

Volumn 105, Issue 18, 2001, Pages 4488-4494

  Deva Priyakumar, U ^a   Narahari Sastry, G ^a  

^a PONDICHERRY UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

DIPOLE MOMENT;

ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SYNTHESIS (CHEMICAL); THERMAL EFFECTS;

HYDROCARBONS;

EID: 0035837974     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0037549     Document Type: Article

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