Ab initio electronic structure of thymine anions

被引：26

作者：

Svozil, D ^{[1
]}

Frigato, T ^{[1
]}

Havlas, Z ^{[1
]}

Jungwirth, P ^{[1
]}

机构：

[1] Acad Sci Czech Republ, Inst Organ Chem & Biochem, Ctr Complex Mol Syst & Biomol, CR-16610 Prague 6, Czech Republic

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2005年 / 7卷 / 05期

关键词：

D O I：

10.1039/b415007d

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：

Dipole-bound and valence-bound anions of thymine were characterised by means of state-of-the-art ab initio calculations. The dipole-bound anion of thymine is both vertically and adiabatically stable with adiabatic electron affinity of 51 meV. The valence-bound anion is also adiabatically stable, albeit only marginally. Its vertical stability of 501 meV is, however, higher than that of the dipole-bound anion. All these values agree well with experimental findings.

引用

页码：840 / 845

页数：6

共 79 条

[1] Electron attachment energies of the DNA bases [J].

Aflatooni, K ;

Gallup, GA ;

Burrow, PD .

JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (31) :6205-6207

[2] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

[3]

AMOS RD, 2002, MOLPRO PACKAGE AB IN

[4] Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations [J].

Bak, KL ;

Jorgensen, P ;

Olsen, J ;

Helgaker, T ;

Klopper, W .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (21) :9229-9242

[5] Large-scale correlated electronic structure calculations: The RI-MP2 method on parallel computers [J].

Bernholdt, DE ;

Harrison, RJ .

CHEMICAL PHYSICS LETTERS, 1996, 250 (5-6) :477-484

[6] Geometric parameters in nucleic acids: Nitrogenous bases [J].

Clowney, L ;

Jain, SC ;

Srinivasan, AR ;

Westbrook, J ;

Olson, WK ;

Berman, HM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (03) :509-518

[7] Bound states of an electron in a dipole field [J].

Crawford, O. ;

Dalgarno, A. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (01) :23-23

[8] Electron collision frequencies in water vapor [J].

Crawford, O. H. .

CHEMICAL PHYSICS LETTERS, 1968, 2 (07) :461-463

[9] BOUND STATES OF A CHARGED PARTICLE IN A DIPOLE FIELD [J].

CRAWFORD, OH .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1967, 91 (572P) :279-&

[10] Barrier-free proton transfer in anionic complex of thymine with glycine [J].

Dabkowska, I ;

Rak, J ;

Gutowski, M ;

Nilles, JM ;

Stokes, ST ;

Radisic, D ;

Bowen, KH .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (17) :4351-4357

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