photoinduced ionization;
photoinduced electron detachment;
ionization potential;
solvation;
photoelectron spectroscopy;
multiconfigurational methods of quantum chemistry;
effective fragment potential method;
ELECTRONIC-STRUCTURE;
DYNAMICS;
VALENCE;
PHENOL;
WATER;
D O I:
10.1134/S0036024423040088
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:
Here we introduce a methodology for calculating vertical detachment energies (VDE) and vertical ionization energies (VIE) of anionic and neutral chromophores in aqueous environment. The proposed method is based on the extended multiconfigurational quasidegenerate perturbation theory coupled to the explicit treatment of solvent effects in the frame of the effective fragment potential method. We show that the solvent polarization contribution must be considered for getting accurate quantitative estimations of VDEs and VIEs. The calculated values of VDE for phenolate (7.3 eV) and VIE for phenol (7.9 eV) in aqueous environment are in good agreement with the experimental results obtained using X-ray and multiphoton UV photoelectron spectroscopy. Our approach will be useful for studying processes of photoinduced electron transfer from anionic as well as neutral biological chromophores in aqueous solution.
机构:
Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USAUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Acharya, Atanu
Bogdanov, Alexey M.
论文数: 0引用数: 0
h-index: 0
机构:
Shemyakin Ovchinnikov Inst Bioorgan Chem, Moscow, Russia
Nizhny Novgorod State Med Acad, Fluorescent Bioimaging Lab, Nizhnii Novgorod, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Bogdanov, Alexey M.
Grigorenko, Bella L.
论文数: 0引用数: 0
h-index: 0
机构:
Lomonosov Moscow State Univ, Dept Chem, Moscow, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Grigorenko, Bella L.
Bravaya, Ksenia B.
论文数: 0引用数: 0
h-index: 0
机构:
Boston Univ, Dept Chem, 590 Commonwealth Ave, Boston, MA 02215 USAUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Bravaya, Ksenia B.
Nemukhin, Alexander V.
论文数: 0引用数: 0
h-index: 0
机构:
Lomonosov Moscow State Univ, Dept Chem, Moscow, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Nemukhin, Alexander V.
Lukyanov, Konstantin A.
论文数: 0引用数: 0
h-index: 0
机构:
Shemyakin Ovchinnikov Inst Bioorgan Chem, Moscow, Russia
Nizhny Novgorod State Med Acad, Nizhnii Novgorod, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Lukyanov, Konstantin A.
Krylov, Anna I.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USAUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Ghosh, Debashree
Roy, Anirban
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Roy, Anirban
Seidel, Robert
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Helmholtz Zentrum Berlin Mat & Energie, D-12489 Berlin, Germany
BESSY, D-12489 Berlin, GermanyUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Seidel, Robert
Winter, Bernd
论文数: 0引用数: 0
h-index: 0
机构:
Helmholtz Zentrum Berlin Mat & Energie, D-12489 Berlin, Germany
BESSY, D-12489 Berlin, GermanyUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Winter, Bernd
Bradforth, Stephen
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Bradforth, Stephen
Krylov, Anna I.
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
机构:
Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USAUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Acharya, Atanu
Bogdanov, Alexey M.
论文数: 0引用数: 0
h-index: 0
机构:
Shemyakin Ovchinnikov Inst Bioorgan Chem, Moscow, Russia
Nizhny Novgorod State Med Acad, Fluorescent Bioimaging Lab, Nizhnii Novgorod, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Bogdanov, Alexey M.
Grigorenko, Bella L.
论文数: 0引用数: 0
h-index: 0
机构:
Lomonosov Moscow State Univ, Dept Chem, Moscow, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Grigorenko, Bella L.
Bravaya, Ksenia B.
论文数: 0引用数: 0
h-index: 0
机构:
Boston Univ, Dept Chem, 590 Commonwealth Ave, Boston, MA 02215 USAUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Bravaya, Ksenia B.
Nemukhin, Alexander V.
论文数: 0引用数: 0
h-index: 0
机构:
Lomonosov Moscow State Univ, Dept Chem, Moscow, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Nemukhin, Alexander V.
Lukyanov, Konstantin A.
论文数: 0引用数: 0
h-index: 0
机构:
Shemyakin Ovchinnikov Inst Bioorgan Chem, Moscow, Russia
Nizhny Novgorod State Med Acad, Nizhnii Novgorod, RussiaUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
Lukyanov, Konstantin A.
Krylov, Anna I.
论文数: 0引用数: 0
h-index: 0
机构:
Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USAUniv Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Ghosh, Debashree
Roy, Anirban
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Roy, Anirban
Seidel, Robert
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA
Helmholtz Zentrum Berlin Mat & Energie, D-12489 Berlin, Germany
BESSY, D-12489 Berlin, GermanyUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Seidel, Robert
Winter, Bernd
论文数: 0引用数: 0
h-index: 0
机构:
Helmholtz Zentrum Berlin Mat & Energie, D-12489 Berlin, Germany
BESSY, D-12489 Berlin, GermanyUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Winter, Bernd
Bradforth, Stephen
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA
Bradforth, Stephen
Krylov, Anna I.
论文数: 0引用数: 0
h-index: 0
机构:
Univ So Calif, Dept Chem, Los Angeles, CA 90089 USAUniv So Calif, Dept Chem, Los Angeles, CA 90089 USA