Ionization energies and Dyson orbitals of thymine and other methylated uracils

被引:46
作者
Dolgounitcheva, O [1 ]
Zakrzewski, VG [1 ]
Ortiz, JV [1 ]
机构
[1] Kansas State Univ, Dept Chem, Manhattan, KS 66506 USA
关键词
D O I
10.1021/jp020080o
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
Electron propagator methods are applied to the calculation of photoelectron spectra of thymine and other C- and N-methylated uracils. The Partial Third-Order electron propagator method is used. Excellent agreement with existing experimental spectra is achieved. Relationships between reductions in ionization energies and antibonding contributions from methyl groups in corresponding Dyson orbitals are discussed.
引用
收藏
页码:8411 / 8416
页数:6
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