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Title: Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

High-level ab-initio equation-of-motion coupled-cluster methods with singles, doubles, and noniterative triples are used, in conjunction with the combined quantum mechanical molecular mechanics approach, to investigate the structure of low-lying excited states of the guanine base in DNA and solvated environments. Our results indicate that while the excitation energy of the first excited state is barely changed compared to its gas-phase counterpart, the excitation energy of the second excited state is blue-shifted by 0.24 eV.
Authors:
;
Publication Date:
OSTI Identifier:
1198070
Type:
Published Article
Journal Name:
Research Letters in Physical Chemistry
Additional Journal Information:
Journal Volume: 2007; Related Information: CHORUS Timestamp: 2016-08-11 13:49:55; Journal ID: ISSN 1687-6873
Publisher:
Hindawi Publishing Corporation
Sponsoring Org:
USDOE
Country of Publication:
Country unknown/Code not available
Language:
English