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[39] H. Sekino and R.J. Bartlett. A linear response, coupled-cluster theory for excita-tion
energy. Int. J. Quant. Chem. Symp., 26:255–265, 1984.
[40] H. Koch, H.J.Aa. Jensen, P. Jørgensen, and T. Helgaker. Excitation energies from
the coupled clusters singles and doubles linear response functions (CCSDLR).
Applications to Be, CH+, CO, and H2O. J. Chem. Phys., 93(5):3345–3350, 1990.
[41] K. Kowalski and P. Piecuch. The active-space equation-of-motion coupled-cluster
methods for excited electronic states: Full EOMCCSDt. J. Chem. Phys.,
115(2):643–651, 2001.
[42] S.A. Kucharski, M. Włoch, M. Musiał, and R.J. Bartlett. Coupled-cluster theory
for excited electronic states: The full equation-of-motion coupled-cluster single,
double, and triple excitation method. J. Chem. Phys., 115:8263–8266, 2001.
[43] M. K´allay and P.R. Surjan. Computing coupled-cluster wave functions with arbi-trary
excitations. J. Chem. Phys., 113:1359–1365, 2000.
[44] S. Hirata. Higher-order equation-of-motion coupled-cluster methods. J. Chem.
Phys., 121:51–59, 2004.
[45] S. Hirata, M. Nooijen, and R.J. Bartlett. High-order determinantal equation-of-motion
coupled-cluster calculations for electronic excited states. Chem. Phys.
Lett., 326:255–262, 2000.
[46] L.V. Slipchenko and A.I. Krylov. Spin-conserving and spin-flipping equation-of-
motion coupled-cluster method with triple excitations. J. Chem. Phys.,
123:084107–084120, 2005.
[47] H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen. Excitation energies of
BH, CH2, and Ne in full configuration interaction and the hierarchy CCS, CC2,
CCSD, and CC3 of coupled cluster models. Chem. Phys. Lett., 244:75–82, 1995.
[48] K. Kowalski and P. Piecuch. The active-space equation-of-motion coupled-cluster
methods for excited electronic states: The EOMCCSDt approach. J. Chem. Phys.,
113(19):8490–8502, 2000.
[49] N. Oliphant and L. Adamowicz. Multireference coupled-cluster method for elec-tronic
structure of molecules. Int. Rev. Phys. Chem., 12:339, 1993.
[50] P. Piecuch, N. Oliphant, and L. Adamowicz. A state-selective multireference
coupled-cluster theory employing the single-reference formalism. J. Chem. Phys.,
99(1):1875–1900, 1993.
32
Object Description
| Title | Development of predictive electronic structure methods and their application to atmospheric chemistry, combustion, and biologically relevant systems |
| Author | Epifanovskiy, Evgeny |
| Author email | epifanov@usc.edu; epifanov@usc.edu |
| Degree | Doctor of Philosophy |
| Document type | Dissertation |
| Degree program | Chemistry |
| School | College of Letters, Arts and Sciences |
| Date defended/completed | 2011-03-21 |
| Date submitted | 2011 |
| Restricted until | Unrestricted |
| Date published | 2011-04-28 |
| Advisor (committee chair) | Krylov, Anna I. |
| Advisor (committee member) |
Wittig, Curt Johnson, Clifford |
| Abstract | This work demonstrates electronic structure techniques that enable predictive modeling of the properties of biologically relevant species. Chapters 2 and 3 present studies of the electronically excited and detached states of the chromophore of the green fluorescent protein, the mechanism of its cis-trans isomerization, and the effect of oxidation. The bright excited ππ∗ state of the chromophore in the gas phase located at 2.6 eV is found to have an autoionizing resonance nature as it lies above the electron detachment level at 2.4 eV. The calculation of the barrier for the ground-state cis-trans isomerization of the chromophore yields 14.8 kcal/mol, which agrees with an experimental value of 15.4 kcal/mol; the electronic correlation and solvent stabilization are shown to have an important effect. In Chapter 3, a one-photon two-electron mechanism is proposed to explain the experimentally observed oxidative reddening of the chromophore. Chapter 4 considers the excited states of uracil. It demonstrates the role of the one-electron basis set and triples excitations in obtaining the converged values of the excitation energies of the nπ∗ and ππ∗ states. The effects of the solvent and protein environment are included in some of the models.; Chapter 5 describes an implementation of the algorithm for locating and exploring intersection seams between potential energy surfaces. The theory is illustrated with examples from atmospheric and combustion chemistry. |
| Keyword | electronic structure theory; coupled clusters theory; equation of motion theory; organic chromophore; green fluorescent protein; uracil |
| Language | English |
| Part of collection | University of Southern California dissertations and theses |
| Publisher (of the original version) | University of Southern California |
| Place of publication (of the original version) | Los Angeles, California |
| Publisher (of the digital version) | University of Southern California. Libraries |
| Provenance | Electronically uploaded by the author |
| Type | texts |
| Legacy record ID | usctheses-m3801 |
| Contributing entity | University of Southern California |
| Rights | Epifanovskiy, Evgeny |
| Repository name | Libraries, University of Southern California |
| Repository address | Los Angeles, California |
| Repository email | cisadmin@lib.usc.edu |
| Filename | etd-Epifanovskiy-4557 |
| Archival file | uscthesesreloadpub_Volume14/etd-Epifanovskiy-4557.pdf |
Description
| Title | Page 42 |
| Contributing entity | University of Southern California |
| Repository email | cisadmin@lib.usc.edu |
| Full text | [39] H. Sekino and R.J. Bartlett. A linear response, coupled-cluster theory for excita-tion energy. Int. J. Quant. Chem. Symp., 26:255–265, 1984. [40] H. Koch, H.J.Aa. Jensen, P. Jørgensen, and T. Helgaker. Excitation energies from the coupled clusters singles and doubles linear response functions (CCSDLR). Applications to Be, CH+, CO, and H2O. J. Chem. Phys., 93(5):3345–3350, 1990. [41] K. Kowalski and P. Piecuch. The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt. J. Chem. Phys., 115(2):643–651, 2001. [42] S.A. Kucharski, M. Włoch, M. Musiał, and R.J. Bartlett. Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method. J. Chem. Phys., 115:8263–8266, 2001. [43] M. K´allay and P.R. Surjan. Computing coupled-cluster wave functions with arbi-trary excitations. J. Chem. Phys., 113:1359–1365, 2000. [44] S. Hirata. Higher-order equation-of-motion coupled-cluster methods. J. Chem. Phys., 121:51–59, 2004. [45] S. Hirata, M. Nooijen, and R.J. Bartlett. High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states. Chem. Phys. Lett., 326:255–262, 2000. [46] L.V. Slipchenko and A.I. Krylov. Spin-conserving and spin-flipping equation-of- motion coupled-cluster method with triple excitations. J. Chem. Phys., 123:084107–084120, 2005. [47] H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen. Excitation energies of BH, CH2, and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD, and CC3 of coupled cluster models. Chem. Phys. Lett., 244:75–82, 1995. [48] K. Kowalski and P. Piecuch. The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach. J. Chem. Phys., 113(19):8490–8502, 2000. [49] N. Oliphant and L. Adamowicz. Multireference coupled-cluster method for elec-tronic structure of molecules. Int. Rev. Phys. Chem., 12:339, 1993. [50] P. Piecuch, N. Oliphant, and L. Adamowicz. A state-selective multireference coupled-cluster theory employing the single-reference formalism. J. Chem. Phys., 99(1):1875–1900, 1993. 32 |
