Excited-state free energy surfaces in solution: Time-dependent density functional theory∕reference interaction site model self-consistent field method.

• 嶺澤, 範行

抄録

Constructing free energy surfaces for electronically excited states is a first step toward the understanding of photochemical processes in solution. For that purpose, the analytic free energy gradient is derived and implemented for the linear-response time-dependent density functional theory combined with the reference interaction site model self-consistent field method. The proposed method is applied to study (1) the fluorescence spectra of aqueous acetone and (2) the excited-state intramolecular proton transfer reaction of ortho-hydroxybenzaldehyde in an acetonitrile solution.

収録刊行物

• The Journal of chemical physics

  The Journal of chemical physics 138 (24), 2013-06

  AIP Publishing LLC

キーワード

• density functional theory
• excited states
• fluorescence
• free energy
• organic compounds
• SCF calculations
• solutions

詳細情報

• CRID: 1050282810751850240
• NII論文ID: 120005306998
• NII書誌ID: AA00694991
• ISSN: 00219606
• HANDLE: 2433/176991
• 本文言語コード: en
• 資料種別: journal article
• データソース種別:
  • IRDB
  • CiNii Articles