The n ->pi* electronic transition in microsolvated formaldehyde. A coupled cluster and combined coupled cluster/molecular mechanics study

Research output: Contribution to journalArticle

Abstract

In this article, we study the n - pi* electronic transition in aqueous microsolvated formaldehyde using the coupled cluster (CC) and coupled cluster/molecular mechanics (CC/MM) methods. The CC models used are the coupled cluster singles and doubles (CCSD) and the coupled cluster second-order approximate singles and doubles (CC2) methods. The CC/MM model includes electrostatic and mutual polarization effects on the calculated electronic excitation energies. The CC/MM shifts of the lowest electronic excitation energy compare successfully to the corresponding shifts as defined in the supermolecular approach. Finally, we include, in addition to the explicit water molecules in the supermolecular calculations, a dielectric medium to account for the long-range interactions. The result for the shift in electronic excitation energy compares well with both other theoretical approaches and available experimental data.

Details

Authors
  • Jacob Kongsted
  • A Osted
  • Thomas Pedersen
  • K V Mikkelsen
  • Ove Christiansen
External organisations
  • External Organization - Unknown
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)8624-8632
JournalThe Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume108
Issue number41
Publication statusPublished - 2004
Publication categoryResearch
Peer-reviewedYes
Externally publishedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)