First-order dyson coordinates and geometry

Journal of Physical Chemistry A

Volumn 117, Issue 32, 2013, Pages 7179-7189

  Hermes, Matthew R ^a   Hirata, So ^a,b  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE THEORY; ENERGY GRADIENTS; HARMONIC FORCE CONSTANT; MATHEMATICAL CONSTRUCTS; NORMAL COORDINATE; PERTURBATION CORRECTION; SELF-CONSISTENT FIELD; UNITARY TRANSFORMATIONS;

ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY;

GEOMETRY;

EID: 84882389566     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4008834     Document Type: Article

References (43)

1. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover: New York, 1996.
2. Shavitt, I.; Bartlett, R. J. Many-Body Methods in Chemistry and Physics; Cambridge University Press: Cambridge, U.K., 2009.
3. Helgaker, T.; Jørgensen, P.; Olsen, J. Molecular Electronic-Structure Theory; Wiley: Chichester, U.K., 2000.
4. Hirata, S. Thermodynamic Limit and Size-Consistent Design Theor. Chem. Acc. 2011, 129, 727-746
5. Bowman, J. M. Self-Consistent Field Energies and Wavefunctions for Coupled Oscillators J. Chem. Phys. 1978, 68, 608-610
6. Bowman, J. M. The Self-Consistent-Field Approach to Polyatomic Vibrations Acc. Chem. Res. 1986, 19, 202-208
7. Ratner, M. A.; Gerber, R. B. Excited Vibrational States of Polyatomic Molecules: The Semiclassical Self-Consistent Field Approach J. Phys. Chem. 1986, 90, 20-30
8. Norris, L. S.; Ratner, M. A.; Roitberg, A. E.; Gerber, R. B. Møller-Plesset Perturbation Theory Applied to Vibrational Problems J. Chem. Phys. 1996, 105, 11261-11267
9. Christiansen, O. Møller-Plesset Perturbation Theory for Vibrational Wave Functions J. Chem. Phys. 2003, 119, 5773-5781
10. Christiansen, O. Vibrational Coupled Cluster Theory J. Chem. Phys. 2004, 120, 2149-2159
11. Bowman, J.; Christoffel, K.; Tobin, F. Application of SCF-SI Theory to Vibrational Motion in Polyatomic Molecules J. Phys. Chem. 1979, 83, 905-912
12. Christiansen, O. Response Theory for Vibrational Wave Functions J. Chem. Phys. 2005, 122, 194105
13. Seidler, P.; Matito, E.; Christiansen, O. Vibrational Coupled Cluster Theory with Full Two-Mode and Approximate Three-Mode Couplings: The VCC[2pt3] Model J. Chem. Phys. 2009, 131, 034115
14. Seidler, P.; Sparta, M.; Christiansen, O. Vibrational Coupled Cluster Response Theory: A General Implementation J. Chem. Phys. 2011, 134, 054119
15. March, N. H.; Young, W. H.; Sampanthar, S. The Many-Body Problem in Quantum Mechanics; Cambridge University Press: London, 1967.
16. Hirata, S.; Keçeli, M.; Yagi, K. First-Principles Theories for Anharmonic Lattice Vibrations J. Chem. Phys. 2010, 133, 034109
17. Keçeli, M.; Hirata, S. Size-Extensive Vibrational Self-Consistent Field Method J. Chem. Phys. 2011, 135, 134108
18. Hirata, S.; Keçeli, M.; Ohnishi, Y.-Y.; Sode, O.; Yagi, K. Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals Annu. Rev. Phys. Chem. 2012, 63, 131-153
19. Goldstone, J. Derivation of the Brueckner Many-Body Theory Proc. R. Soc. London, Ser. A 1957, 239, 267-279
20. Christiansen, O. A Second Quantization Formulation of Multimode Dynamics J. Chem. Phys. 2004, 120, 2140-2148
21. Ortiz, J. V. Toward an Exact One-Electron Picture of Chemical Bonding Adv. Quantum Chem. 1999, 35, 33-52
22. Jones, W.; March, N. H. Theoretical Solid State Physics; Wiley: New York, 1973.
23. Pickup, B. T.; Goscinski, O. Direct Calculation of Ionization Energies. I. Closed Shells Mol. Phys. 1973, 26, 1013-1035
24. Linderberg, J.; Öhrn, Y. Propagators in Quantum Chemistry; Wiley: New York, 2004.
25. Cowley, R. A. The Lattice Dynamics of an Anharmonic Crystal Adv. Phys. 1963, 12, 421-480
26. Mattuck, R. D. Phonons from a Many-Body Viewpoint Ann. Phys. 1964, 27, 216-226
27. Stuchebrukhov, A. A.; Kuzmin, M. V.; Bagratashvili, V. N.; Letokhov, V. S. Threshold Energy Dependence of Intramolecular Vibrational Relaxation in Polyatomic Molecules Chem. Phys. 1986, 107, 429-443
28. Stuchebrukhov, A. A. Green's Functions and the Diagrammatic Technique in the Theory of Gas-Phase Electron Diffraction on Vibrationally Excited Polyatomic Molecules. Part I J. Mol. Struct. 1988, 178, 261-275
29. Fetter, A. L.; Walecka, J. D. Quantum Theory of Many-Particle Systems; McGraw-Hill: New York, 1971.
30. Mattuck, R. D. A Guide to Feynman Diagrams in the Many-Body Problem; Dover: New York, 1992.
31. Hermes, M. R.; Keçeli, M.; Hirata, S. Size-Extensive Vibrational Self-Consistent Field Methods with Anharmonic Geometry Corrections J. Chem. Phys. 2012, 136, 234109
32. Hooton, D. J. The Use of a Model in Anharmonic Lattice Dynamics Philos. Mag. 1958, 3, 49-54
33. Koehler, T. R. Theory of the Self-Consistent Harmonic Approximation with Application to Solid Neon Phys. Rev. Lett. 1966, 17, 89-91
34. Choquard, P. The Anharmonic Crystal; Benjamin: New York, 1967.
35. Gillis, N. S.; Werthamer, N. R.; Koehler, T. R. Properties of Crystalline Argon and Neon in the Self-Consistent Phonon Approximation Phys. Rev. 1968, 165, 951-959
36. Luty, T.; van der Avoird, A.; Berns, R. M.; Wasiutynski, T. Dynamical and Optical Properties of the Ethylene Crystal: Self-Consistent Phonon Calculations Using an "Ab Initio" Intermolecular Potential J. Chem. Phys. 1981, 75, 1451-1458
37. Cao, J.; Voth, G. A. Modeling Physical Systems by Effective Harmonic Oscillators: The Optimized Quadratic Approximation J. Chem. Phys. 1995, 102, 3337-3348
38. Spornick, L. B.; Danilowicz, R. L.; Helmy, A. A.; Etters, R. D. Self-Consistent Lattice Dynamics Investigation of Small Neon Crystallites J. Chem. Phys. 1986, 84, 2310-2314
39. Calvo, F.; Parneix, P.; Van-Oanh, N.-T. Finite-Temperature Infrared Spectroscopy of Polycyclic Aromatic Hydrocarbon Molecules. II. Principal Mode Analysis and Self-Consistent Phonons J. Chem. Phys. 2010, 133, 074303
40. Georgescu, I.; Mandelshtam, V. A. Self-Consistent Phonons Revisited. I. The Role of Thermal versus Quantum Fluctuations on Structural Transitions in Large Lennard-Jones Clusters J. Chem. Phys. 2012, 137, 144106
41. Makri, N. The Linear Response Approximation and Its Lowest Order Corrections: An Influence Functional Approach J. Phys. Chem. B 1999, 103, 2823-2829
42. Hermes, M. R.; Hirata, S. Second-Order Many-Body Perturbation Expansions of the Vibrational Dyson Self-Energies 2013, submitted.
43. Ortiz, J. V. Partial Third-Order Quasiparticle Theory: Comparisons for Closed-Shell Ionization Energies and an Application to the Borazine Photoelectron Spectrum J. Chem. Phys. 1996, 104, 7599-7605