Characterizing the dark state in thymine and uracil by double resonant spectroscopy and quantum computation

被引：23
作者：
Ligare, M. [1 ]
Siouri, F. [1 ]
Bludsky, O. [2 ]
Nachtigallova, D. [2 ]
de Vries, M. S. [1 ]
机构：
[1] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93117 USA
[2] AS CR, Inst Organ Chem & Biochem Vvi, Prague 16610, Czech Republic
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2015年 / 17卷 / 37期
基金：
美国国家科学基金会;
关键词：
RESOLVED PHOTOELECTRON-SPECTROSCOPY; PHOTOINDUCED NONADIABATIC DYNAMICS; THE-IDENTITY APPROXIMATION; EXCITED SINGLET-STATES; LOWEST TRIPLET-STATE; AB-INITIO; PYRIMIDINE-BASES; RNA BASES; CONICAL INTERSECTIONS; RADIATIONLESS DECAY;
D O I：
10.1039/c5cp03516c
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report on gas phase double resonant spectroscopy of both the ground state and the dark excited state in isolated uracil and thymine. We also report lifetimes of the dark state for different excitation wavelengths. In combination with ab initio calculations the results suggest that the dark state is of triplet ((3)pi pi*) character.
引用
收藏
页码：24336 / 24341
页数：6
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  • [1] Nonadiabatic deactivation of 9H-adenine:: A comprehensive picture based on mixed quantum-classical dynamics
    Barbatti, Mario
    Lischka, Hans
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (21) : 6831 - 6839
  • [2] Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
    Barbatti, Mario
    Aquino, Adelia J. A.
    Szymczak, Jaroslaw J.
    Nachtigallova, Dana
    Lischka, Hans
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (13) : 6145 - 6155
  • [3] The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study
    Barbatti, Mario
    Szymczak, Jaroslaw J.
    Aquino, Adelia J. A.
    Nachtigallova, Dana
    Lischka, Hans
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 134 (01)
  • [4] Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
    Barbatti, Mario
    Aquino, Adelia J. A.
    Szymczak, Jaroslaw J.
    Nachtigallova, Dana
    Hobza, Pavel
    Lischka, Hans
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2010, 107 (50) : 21453 - 21458
  • [5] Anharmonic vibrational properties by a fully automated second-order perturbative approach
    Barone, V
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (01)
  • [6] Key role of a threefold state crossing in the ultrafast decay of electronically excited cytosine
    Blancafort, L
    Robb, MA
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (47) : 10609 - 10614
  • [7] THE ELECTRONIC-SPECTRA OF THE PYRIMIDINE-BASES URACIL AND THYMINE IN A SUPERSONIC MOLECULAR-BEAM
    BRADY, BB
    PETEANU, LA
    LEVY, DH
    [J]. CHEMICAL PHYSICS LETTERS, 1988, 147 (06) : 538 - 543
  • [8] Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters:: The dark state survives hydration
    Busker, Matthias
    Nispel, Michael
    Haeber, Thomas
    Kleinermanns, Karl
    Etinski, Mihajlo
    Fleig, Timo
    [J]. CHEMPHYSCHEM, 2008, 9 (11) : 1570 - 1577
  • [9] Excited states dynamics of DNA and RNA bases: Characterization of a stepwise deactivation pathway in the gas phase
    Canuel, C
    Mons, M
    Piuzzi, F
    Tardivel, B
    Dimicoli, I
    Elhanine, M
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (07)
  • [10] Hydrogen bonding and structure of uracil-water and thymine-water complexes
    Carlos Lopez, Juan
    Luis Alonso, Jose
    Pena, Isabel
    Vaquero, Vanesa
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (42) : 14128 - 14134
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