Hybrid Coupled Cluster and Molecular Dynamics Approach: Application to the Excitation Spectrum of Cytosine in the Native DNA Environment

Journal Article · Thu Dec 07 00:00:00 EST 2006 · Journal of Chemical Physics, 125(21):Art. No. 211101

DOI:https://doi.org/10.1063/1.2403847· OSTI ID:901765

Valiev, Marat; Kowalski, Karol

Evolution of the excited state energies of cytosine base in the native DNA environment was investigated using hybrid coupled cluster and classical molecular dynamics approach. The time averaged excitation energies obtained with the variant of the completely renormalized equation-of-motion with singles, doubles, and non-iterative triples approach that includes a bulk of the correlation effects for excited states, are compared with the analogous calculations in the gas phase. Significant blue shifts for the two lowest singlet excitation energies can be observed as a result of interaction of the quantum system with surrounding environment.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 901765
• Report Number(s): PNNL-SA-49559; JCPSA6; KP1303000; TRN: US200715%%135
• Journal Information: Journal of Chemical Physics, 125(21):Art. No. 211101, Vol. 125, Issue 21; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

59 BASIC BIOLOGICAL SCIENCES
CYTOSINE
DNA
EXCITATION
EXCITED STATES