High-level quantum chemical methods for the study of photochemical processes

Lecture Notes in Computer Science

Volumn 3480, Issue I, 2005, Pages 1004-1011

  Lischka, Hans ^a   Aquino, Adélia J A ^a   Barbatti, Mario ^a   Solimannejad, Mohammad ^b  

^a UNIVERSITY OF VIENNA   (Austria)

^b ARAK UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; CHEMICAL BONDS; ELECTRIC EXCITATION; ETHYLENE; GROUND STATE; MOTION ESTIMATION; PHASE TRANSITIONS; POSITIVE IONS;

EXCITED STATE ENERGY; HIGH LEVEL QUANTUM CHEMICAL METHODS; HYDROGEN TRANSFER; NONADIABATIC COUPLINGS;

PHOTOCHEMICAL REACTIONS;

EID: 21644464376     PISSN: 03029743     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1007/11424758_104     Document Type: Conference Paper

References (25)

1. Lischka, H., Dallos, M., Shepard, R.: Analytic MRCI Gradient for Excited States: Formalism and Application to the n-π* Valence- and n-(3s,3p) Rydberg States of Formaldehyde. Mol. Phys. 100, (2002) 1647-1658
2. Lischka, H., Dallos, M., Szalay, P. G., Yarkony, D. R. Shepard. R.: Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI level. I: Formalism. J. Chem. Phys. 120 (2004) 7322-7329
3. Dallos, M., Lischka, H., Shepard, R., Yarkony, D. R., Szalay, P. G.: Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI level. II. Minima on the Crossing Seam: Formaldehyde and the Photodimerization of Ethylene. J. Chem. Phys. 120 (2004) 7330-7339
4. Lischka, H., Shepard, R., Pitzer, R. M., Shavitt, I., Dallos, M., Müller, Th., Szalay, P. G., Seth, M., Kedziora, G. S., Yabushita, S., Zhang, Z.: New High-level Multireference Methods in the Quantum-Chemistry Program System COLUMBUS: Analytic MR-CISD and MRAQCC Gradients and MR-AQCC-LRT for Excited States, GUGA Spin-Orbit CI, and Parallel CI Density. Phys. Chem. Chem. Phys. 3 (2001) 664-673
5. Lischka, H., Shepard, R., Shavitt, I., Pitzer, R M., Dallos, M., Müller, Th., Szalay, P.G., Brown, F. B., Ahlrichs, R., Böhm, H. J., Chang, A., Comeau, D. C., Gdanitz, R., Dachsel, H., Erhard, C., Ernzerhof, M., Höchtl, P., Irle, S., Kedziora, G., Kovar, T., Parasuk, V., Pepper, M., Scharf, P., Schiffer, H., Schindler, M., Schüler, M., Zhao, J.-G.: COLUMBUS, An Ab Initio Electronic Structure Program, release 5.9 (2004)
6. Lischka, H., Ventura E., Dallos, M.: The Diels-Alder Reaction of Ethylene and 1,3-Butadiene: An Extended Multireference Ab Initio Investigation on Structures and Energies of the Concerted and Nonconcerted Pathways. ChemPhysChem 5 (2004) 1365-1371
7. Antol, I., Eckert-Maksić, M., Lischka, H., Maksić, Z. B.: On the Bond-Stretch Isomerism in the Benzo[1,2:4,5]dicyclobutadiene System - An Ab Initio MR-AQCC Study. ChemPhysChem 5 (2004) 975-981
8. 1u V State Revisited. J. Chem. Phys. 110 (1999) 7176-7184
9. 1(π-π*) states. J. Chem. Phys. 114 (2001) 746-757
10. Müller, Th., Lischka, H.: Simultaneous Calculation of Rydberg and Valence States: Excited States of Formaldehyde. Theor. Chem. Ace. 106 (2001) 369-378
11. Barbatti, M., Paier, J., Lischka, H.: Photochemistry of Ethylene: A Multireference Configuration Interaction Investigation of the Excited-state Energy Surface. J. Chem. Phys. 121 (2004) 11614-11624
12. Tully, J. C., Molecular Dynamics with Electronic Transitions. J. Chem. Phys. 93 (1990) 1061-1071
13. Granucci, G., Persico, M., Toniolo, A.: Direct Semiclassical Simulation of Photochemical Processes with Semiempirical Wave Functions. J. Chem. Phys. 114 (2001) 10608-10615
14. Barbatti, M., Granucci, G., Persico, M., Lischka, H.: Semiempirical Molecular Dynamics Investigation of the Excited State lifetime of Ethylene. Chem. Phys. Lett. 401 (2005) 276-281
15. Pitonak, M., Lischka, H.: Excited-State Potential Energy Surfaces of Silaethylene: a MRCI Investigation. Mol. Phys., in press
16. Barbatti, M., Aquino, A. J. A., Lischka, H.: A Multireference Configuration Interaction Investigation of the Excited-State Energy Surfaces of Fluoroethylene. In Preparation
17. Bonačić-Koutecký, V., Schöffel, K., Michls, J.: Critically Heterosymmetric Biradicaloid Geometries of Protonated Schiff Bases. Theor. Chim. Acta72 (1987) 459-474.
18. + ion: a Multireference CI Study. Chem. Phys. Lett. 72 (1981) 278-284
19. Dunning, T. H. Jr.: Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen. J. Chem. Phys. 90 (1989) 1007-1023
20. Kendall, R. A., Dunning, T. H. Jr.: Electron Affinities of the First-row Atoms Revisited. Systematic Basis Sets and Wave Functions. J. Chem. Phys. 96 (1992) 6796-6806
21. 2 using Correlation Consistent Basis Sets through Augmented Sextuple Zeta. Mol. Phys. 96 (1999) 529-547
22. Ohmine, I.: Mechanisms of Nonadiabatic Transitions in Photoisomerization Processes of Conjugated Molecules: Role of Hydrogen Migration. J. Chem. Phys. 83 (1985) 2348-2362
23. Freund., L., Klessinger, M.: Photochemical Reaction Pathways of Ethylene. Int. J. Quantum Chem. 70 (1998) 1023-1028
24. Ben-Nun, M., Martínez, T. J.: Photodynamics of Ethylene: Ab Initio Studies of Conical Intersections. Chem. Phys. 259 (2000) 237-248.
25. Ben-Nun, M., Martínez, T. J.: Ab initio Molecular Dynamics Study of Cis-trans Photoisomerization in Ethylene. Chem. Phys. Lett. 298 (1998) 57-65.