Quantum mechanical molecular interactions for calculating the excitation energy in molecular environments : a first-order interacting space approach

• Hasegawa, Jun-ya

• Yanai, Kazuma

• Ishimura, Kazuya

Bibliographic Information

Other Title

• Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First‐Order Interacting Space Approach

Abstract

Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic-structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first-order interacting space (FOIS) to describe the environmental response to solute excitation. The FOIS wave function for a solute-in-solvent cluster is solved by second-order perturbation theory. The contributions to the excitation energy are decomposed into each interaction and for each solvent.

Journal

• Chemphyschem

  Chemphyschem 16 (2), 305-311, 2015-02-02

  Wiley-VCH

Keywords

• decomposition analysis
• dispersion effects
• excited states
• polarization effects
• solute-solvent clusters

Details

• CRID: 1050001339018043904
• NII Article ID: 120005567735
• NII Book ID: AA11492321
• DOI: 10.1002/cphc.201402635
• ISSN: 14397641
• ISSN: 14394235
• HANDLE: 2115/58134
• Web Site: https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcphc.201402635
• Web Site: https://onlinelibrary.wiley.com/doi/full/10.1002/cphc.201402635
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • Crossref
  • CiNii Articles
  • KAKEN