CCSD(T) calculations of the electron affinity of the uracil molecule

被引：22

作者：

Dedikova, Pavlina ^{[1
]}

Demovic, Lukas ^{[1
]}

Pitonak, Michal ^{[1
,2
]}

Neogrady, Pavel ^{[1
]}

Urban, Miroslav ^{[1
,3
]}

机构：

[1] Comenius Univ, Dept Phys & Theoret Chem, Fac Nat Sci, SK-84215 Bratislava, Slovakia

[2] Acad Sci Czech Republ, Inst Organ Chem & Biochem, CZ-16610 Prague, Czech Republic

[3] Slovak Univ Technol Bratislava, Fac Mat Sci & Technol, Inst Mat, Trnava 91724, Slovakia

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 481卷 / 1-3期

关键词：

OPTIMIZED VIRTUAL ORBITALS; COUPLED-CLUSTER THEORY; HARTREE-FOCK REFERENCE; NUCLEIC-ACID BASES; OPEN-SHELL SYSTEMS; DNA STRAND BREAKS; CORRELATED CALCULATIONS; RARE TAUTOMERS; RNA BASES; ANIONS;

D O I：

10.1016/j.cplett.2009.09.034

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：

The adiabatic electron affinity (AEA) and the vertical detachment energy (VDE) of the pi* valence-type uracil anion is calculated by the ROHF CCSD(T) method using the optimized virtual orbital space (OVOS). Truncation of the original space of virtual orbitals allows calculations of the uracil anion with basis sets up to aug-cc-pVQZ, which would be prohibitively demanding by using traditional methods. Spin adaptation of the CC amplitudes reduces AEA by 30 meV. Our results indicate that the extra electron is unbound to the uracil molecule by 15 meV. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：107 / 111

页数：5

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