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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2002年 / 106卷 / 36期

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

页码：8411 / 8416

页数：6

共 48 条

[1] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES
BARTLETT, RJ
[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 : 359 - 401
[2] BECKER D, 1993, ADV RADIAT BIOL, V17, P121
[3] Vertical ionization energies of naphthalene
Dolgounitcheva, O
Zakrzewski, VG
Ortiz, JV
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (44) : 10032 - 10034
[4] Dolgounitcheva O, 1998, INT J QUANTUM CHEM, V70, P1037, DOI 10.1002/(SICI)1097-461X(1998)70:4/5<1037::AID-QUA51>3.0.CO
[5] 2-Z
[6] Electron propagator theory of guanine and its cations: Tautomerism and photoelectron spectra
Dolgounitcheva, O
Zakrzewski, VG
Ortiz, JV
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2000, 122 (49) : 12304 - 12309
[7] Ionization energies of acridine, phenazine, and diazaphenanthrenes
Dolgounitcheva, O
Zakrzewski, VG
Ortiz, JV
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (45) : 8554 - 8564
[8] Dolgounitcheva O, 2000, INT J QUANTUM CHEM, V80, P831, DOI 10.1002/1097-461X(2000)80:4/5<831::AID-QUA31>3.0.CO
[9] 2-W
[10] PHOTOELECTRON-SPECTROSCOPY OF CARBONYLS - BIOLOGICAL MOLECULES
DOUGHERTY, D
MCGLYNN, SP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (03) : 1289 - 1290

← 1 2 3 4 5 →