Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene

Journal of Chemical Physics

Volumn 124, Issue 12, 2006, Pages

  Tateyama, Yoshitaka ^a   Oyama, Norihisa ^a   Ohno, Takahisa ^a   Miyamoto, Yoshiyuki ^b  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b NEC CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLIZATION; GROUND STATE; LATTICE VIBRATIONS; PROBABILITY DENSITY FUNCTION;

INTERMOLECULAR INTERACTION; REAL-TIME PROPAGATION; TROTTER-TYPE SPLIT OPERATOR TECHNIQUE; VIBRATION FREQUENCIES;

BENZENE;

EID: 34547237304     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2181139     Document Type: Article

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