On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (294 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Export to BibTeX Export to EndNote
Paper type: Journal Article, Abstract, Conference,
Impact factor: 3.093, 5-year impact factor: 3.177
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-65549136359&partnerID=40&md5=66b85d071cf58ccd3fee713d4c067bd7
Keywords: Energy State, Experimental Observations, Experimental Values, First Excited State, Highest Occupied Molecular Orbitals, Lowest Un-Occupied Molecular Orbitals, Multi References, Oscillator Strengths, Perturbation Theories, Perturbation Theory Methods, Singlet State, Time-Dependent Density Functional Theories, Trans Stilbenes, Valence State, Vertical Excitation Energies, Molecular Modeling, Probability Density Function, Semiconductor Quantum Dots, Perturbation Techniques, Stilbene Derivative, Article, Chemistry, Electron, Quantum Theory, Stereoisomerism,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Universit̀ di Ferrara, via Borsari 46, I-44100 Ferrara, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
References:
Greene, B.I., Hochstrasser, R.M., Weisman, R.B., (1980) Chem. Phys., 48, p. 289. , 0301-0104,. 10.1016/0301-0104(80)80059-
Syage, A., Lambert, W.R., Felker, P.M., Zewail, A.H., Hochstrasser, R.M., (1982) Chem. Phys. Lett., 88, p. 266. , 0009-2614,. 10.1016/0009-2614(82)87085-1
Syage, J.A., Felker, P.M., Zewail, A.H., (1984) J. Chem. Phys., 81, p. 4685. , 0021-9606,. 10.1063/1.447519
Bernstein, J., (1973) Spectrochim. Acta, Part A, 29, p. 147. , 0584-8539,. 10.1016/0584-8539(73)80017-0
Yogev, A., Margulies, L., (1977) Isr. J. Chem., 16, p. 258. , 0021-2148
Dyck, R.H., McClure, D.S., (1962) J. Chem. Phys., 36, p. 2326. , 0021-9606,. 10.1063/1.1732885
Champagne, B.B., Pfansfiel, J.P., Plusquellic, D.F., Pratt, D.W., Van Herpen, W.M., Meerts, W.L., (1990) J. Chem. Phys., 94, p. 6. , 0021-9606,. 10.1021/j100364a003
Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J. Phys. Chem. A, 103, p. 8969. , 1089-5639,. 10.1021/jp991807k
Dietl, C., Papastathopoulos, E., Niklaus, P., Improta, R., Santoro, F., Gerber, G., (2005) Chem. Phys., 310, p. 201. , 0301-0104,. 10.1016/j.chemphys.2004.10.028
Molina, V., Merchán, M., Roos, B.O., (1997) J. Phys. Chem. A, 101, p. 3478. , 1089-5639,. 10.1021/jp9624109
Gagliardi, L., Orlandi, G., Molina, V., Malmqvist, P.-Å., Roos, B.O., (2002) J. Phys. Chem. A, 106, p. 7355. , 1089-5639,. 10.1021/jp0256138
Quenneville, J., Martinez, T.J., (2003) J. Phys. Chem. A, 107, p. 829. , 1089-5639,. 10.1021/jp021210w
Soos, Z.G., Ramasesha, S., Galvão, D.S., Etemad, S., (1993) Phys. Rev. B, 47, p. 1742. , 0163-1829,. 10.1103/PhysRevB.47.1742
Angeli, C., (2009) J. Comput. Chem., 30, p. 1319. , 0192-8651,. 10.1002/jcc.21155
Malrieu, J.P., Guih́ry, N., Calzado, C.J., Angeli, C., (2007) J. Comput. Chem., 28, p. 35. , 0192-8651,. 10.1002/jcc.20546
Angeli, C., Cimiraglia, R., Malrieu, J.P., (2008) J. Chem. Educ., 85, p. 150. , 0021-9584
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158. , 0021-9606,. 10.1063/1.478522
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102. , 0021-9606,. 10.1063/1.2721539
Nakamura, T., Takeuchi, S., Suzuki, N., Tahara, T., (2008) Chem. Phys. Lett., 465, p. 212. , 0009-2614,. 10.1016/j.cplett.2008.09.076
Fuß, W., Kosmidis, C., Schmid, W.E., Trushin, S.A., (2004) Angew. Chem., Int. Ed., 43, p. 4178. , 1433-7851,. 10.1002/anie.200454221
Widmark, P.-O., Malqvist, P.-Å., Roos, B.O., (1990) Theor. Chim. Acta, 77, p. 291. , 0040-5744,. 10.1007/BF01120130
Andersson, K., Barysz, M., (2002) MOLCAS Version 5.4, , (Lund University, Sweden)
Angeli, C., Borini, S., Cestari, M., Cimiraglia, R., (2004) J. Chem. Phys., 121, p. 4043. , 0021-9606,. 10.1063/1.1778711
Dyall, K.G., (1995) J. Chem. Phys., 102, p. 4909. , 0021-9606,. 10.1063/1.469539
Morrell, M.M., Parr, R.G., Levy, M., (1975) J. Chem. Phys., 62, p. 549. , 0021-9606,. 10.1063/1.430509
Smith, D.W., Day, O.W., (1975) J. Chem. Phys., 62, p. 113. , 0021-9606,. 10.1063/1.430253
Angeli, C., Bories, B., Cavallini, A., Cimiraglia, R., (2006) J. Chem. Phys., 124, p. 054108. , 0021-9606,. 10.1063/1.2148946
Havenith, R.W.A., Taylor, P.R., Angeli, C., Cimiraglia, R., Ruud, K., (2004) J. Chem. Phys., 120, p. 4619. , 0021-9606,. 10.1063/1.1645243
Pastore, M., Angeli, C., Cimiraglia, R., (2006) Chem. Phys. Lett., 422, p. 522. , 0009-2614,. 10.1016/j.cplett.2006.03.011
Angeli, C., Cavallini, A., Cimiraglia, R., (2008) J. Chem. Phys., 128, p. 244317. , 0021-9606,. 10.1063/1.2949100
Camacho, C., Witek, H.A., Yamamoto, S., (2009) J. Comput. Chem., 30, p. 468. , 0192-8651,. 10.1002/jcc.21074
Angeli, C., Pastore, M., Cimiraglia, R., (2007) Theor. Chem. Acc., 117, p. 743. , 1432-881X,. 10.1007/s00214-006-0207-0
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2006) Gaussian Development Version F.06, , (Gaussian Inc., Wallingford, CT)
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , 0031-9007,. 10.1103/PhysRevLett.77.3865
Boese, A.D., Handy, N., (2001) J. Chem. Phys., 114, p. 5497. , 0021-9606,. 10.1063/1.1347371
Yanai, T., Tew, D.B., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51. , 0009-2614,. 10.1016/j.cplett.2004.06.011
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364. , 1549-9618,. 10.1021/ct0502763
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648. , 0021-9606,. 10.1063/1.464913
Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785. , 0163-1829,. 10.1103/PhysRevB.37.785
Vydrov, O.A., Scuseria, G.E., (2006) J. Chem. Phys., 125, p. 234109. , 0021-9606,. 10.1063/1.2409292
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606,. 10.1063/1.1688752
Improta, R., (2008) Phys. Chem. Chem. Phys., 10, p. 2656. , 1463-9076,. 10.1039/b718562f
Jacquemin, D., Perp̀te, E.A., Scuseria, G.E., Ciofini, I., Adamo, C., (2008) J. Chem. Theory Comput., 4, p. 123. , 1549-9618,. 10.1021/ct700187z
Adamo, C., Scuseria, G., Barone, V., (1999) J. Chem. Phys., 111, p. 2889. , 0021-9606,. 10.1063/1.479571
Angeli, C., Cestari, M., Cimiraglia, R., Theor. Chem. Acc., , A multireference n-electron valence state perturbation theory study of the electronic spectrum of s-tetrazine," 1432-881X (in press)
Greene, B. I., Hochstrasser, R. M., Weisman, R. B., (1980) Chem. Phys., 48, p. 289. , 0301-0104,. 10. 1016/0301-0104 (80) 80059-
Syage, J. A., Felker, P. M., Zewail, A. H., (1984) J. Chem. Phys., 81, p. 4685. , 0021-9606,. 10. 1063/1. 447519
Dyck, R. H., McClure, D. S., (1962) J. Chem. Phys., 36, p. 2326. , 0021-9606,. 10. 1063/1. 1732885
Champagne, B. B., Pfansfiel, J. P., Plusquellic, D. F., Pratt, D. W., Van Herpen, W. M., Meerts, W. L., (1990) J. Chem. Phys., 94, p. 6. , 0021-9606,. 10. 1021/j100364a003
Molina, V., Merch n, M., Roos, B. O., (1997) J. Phys. Chem. A, 101, p. 3478. , 1089-5639,. 10. 1021/jp9624109
Soos, Z. G., Ramasesha, S., Galv o, D. S., Etemad, S., (1993) Phys. Rev. B, 47, p. 1742. , 0163-1829,. 10. 1103/PhysRevB. 47. 1742
Malrieu, J. P., Guih ry, N., Calzado, C. J., Angeli, C., (2007) J. Comput. Chem., 28, p. 35. , 0192-8651,. 10. 1002/jcc. 20546
Fu, W., Kosmidis, C., Schmid, W. E., Trushin, S. A., (2004) Angew. Chem., Int. Ed., 43, p. 4178. , 1433-7851,. 10. 1002/anie. 200454221
Widmark, P. -O., Malqvist, P. -., Roos, B. O., (1990) Theor. Chim. Acta, 77, p. 291. , 0040-5744,. 10. 1007/BF01120130
Dyall, K. G., (1995) J. Chem. Phys., 102, p. 4909. , 0021-9606,. 10. 1063/1. 469539
Morrell, M. M., Parr, R. G., Levy, M., (1975) J. Chem. Phys., 62, p. 549. , 0021-9606,. 10. 1063/1. 430509
Smith, D. W., Day, O. W., (1975) J. Chem. Phys., 62, p. 113. , 0021-9606,. 10. 1063/1. 430253
Havenith, R. W. A., Taylor, P. R., Angeli, C., Cimiraglia, R., Ruud, K., (2004) J. Chem. Phys., 120, p. 4619. , 0021-9606,. 10. 1063/1. 1645243
Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2006) Gaussian Development Version F. 06, , (Gaussian Inc., Wallingford, CT)
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , 0031-9007,. 10. 1103/PhysRevLett. 77. 3865
Boese, A. D., Handy, N., (2001) J. Chem. Phys., 114, p. 5497. , 0021-9606,. 10. 1063/1. 1347371
Yanai, T., Tew, D. B., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51. , 0009-2614,. 10. 1016/j. cplett. 2004. 06. 011
Becke, A. D., (1993) J. Chem. Phys., 98, p. 5648. , 0021-9606,. 10. 1063/1. 464913
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109. , 0021-9606,. 10. 1063/1. 2409292
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Export to BibTeX Export to EndNote
Paper type: Journal Article, Abstract, Conference,
Impact factor: 3.093, 5-year impact factor: 3.177
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-65549136359&partnerID=40&md5=66b85d071cf58ccd3fee713d4c067bd7
Keywords: Energy State, Experimental Observations, Experimental Values, First Excited State, Highest Occupied Molecular Orbitals, Lowest Un-Occupied Molecular Orbitals, Multi References, Oscillator Strengths, Perturbation Theories, Perturbation Theory Methods, Singlet State, Time-Dependent Density Functional Theories, Trans Stilbenes, Valence State, Vertical Excitation Energies, Molecular Modeling, Probability Density Function, Semiconductor Quantum Dots, Perturbation Techniques, Stilbene Derivative, Article, Chemistry, Electron, Quantum Theory, Stereoisomerism,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Universit̀ di Ferrara, via Borsari 46, I-44100 Ferrara, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, via Moruzzi 1, I-56124 Pisa, Italy
References:
Greene, B.I., Hochstrasser, R.M., Weisman, R.B., (1980) Chem. Phys., 48, p. 289. , 0301-0104,. 10.1016/0301-0104(80)80059-
Syage, A., Lambert, W.R., Felker, P.M., Zewail, A.H., Hochstrasser, R.M., (1982) Chem. Phys. Lett., 88, p. 266. , 0009-2614,. 10.1016/0009-2614(82)87085-1
Syage, J.A., Felker, P.M., Zewail, A.H., (1984) J. Chem. Phys., 81, p. 4685. , 0021-9606,. 10.1063/1.447519
Bernstein, J., (1973) Spectrochim. Acta, Part A, 29, p. 147. , 0584-8539,. 10.1016/0584-8539(73)80017-0
Yogev, A., Margulies, L., (1977) Isr. J. Chem., 16, p. 258. , 0021-2148
Dyck, R.H., McClure, D.S., (1962) J. Chem. Phys., 36, p. 2326. , 0021-9606,. 10.1063/1.1732885
Champagne, B.B., Pfansfiel, J.P., Plusquellic, D.F., Pratt, D.W., Van Herpen, W.M., Meerts, W.L., (1990) J. Chem. Phys., 94, p. 6. , 0021-9606,. 10.1021/j100364a003
Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J. Phys. Chem. A, 103, p. 8969. , 1089-5639,. 10.1021/jp991807k
Dietl, C., Papastathopoulos, E., Niklaus, P., Improta, R., Santoro, F., Gerber, G., (2005) Chem. Phys., 310, p. 201. , 0301-0104,. 10.1016/j.chemphys.2004.10.028
Molina, V., Merchán, M., Roos, B.O., (1997) J. Phys. Chem. A, 101, p. 3478. , 1089-5639,. 10.1021/jp9624109
Gagliardi, L., Orlandi, G., Molina, V., Malmqvist, P.-Å., Roos, B.O., (2002) J. Phys. Chem. A, 106, p. 7355. , 1089-5639,. 10.1021/jp0256138
Quenneville, J., Martinez, T.J., (2003) J. Phys. Chem. A, 107, p. 829. , 1089-5639,. 10.1021/jp021210w
Soos, Z.G., Ramasesha, S., Galvão, D.S., Etemad, S., (1993) Phys. Rev. B, 47, p. 1742. , 0163-1829,. 10.1103/PhysRevB.47.1742
Angeli, C., (2009) J. Comput. Chem., 30, p. 1319. , 0192-8651,. 10.1002/jcc.21155
Malrieu, J.P., Guih́ry, N., Calzado, C.J., Angeli, C., (2007) J. Comput. Chem., 28, p. 35. , 0192-8651,. 10.1002/jcc.20546
Angeli, C., Cimiraglia, R., Malrieu, J.P., (2008) J. Chem. Educ., 85, p. 150. , 0021-9584
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158. , 0021-9606,. 10.1063/1.478522
Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102. , 0021-9606,. 10.1063/1.2721539
Nakamura, T., Takeuchi, S., Suzuki, N., Tahara, T., (2008) Chem. Phys. Lett., 465, p. 212. , 0009-2614,. 10.1016/j.cplett.2008.09.076
Fuß, W., Kosmidis, C., Schmid, W.E., Trushin, S.A., (2004) Angew. Chem., Int. Ed., 43, p. 4178. , 1433-7851,. 10.1002/anie.200454221
Widmark, P.-O., Malqvist, P.-Å., Roos, B.O., (1990) Theor. Chim. Acta, 77, p. 291. , 0040-5744,. 10.1007/BF01120130
Andersson, K., Barysz, M., (2002) MOLCAS Version 5.4, , (Lund University, Sweden)
Angeli, C., Borini, S., Cestari, M., Cimiraglia, R., (2004) J. Chem. Phys., 121, p. 4043. , 0021-9606,. 10.1063/1.1778711
Dyall, K.G., (1995) J. Chem. Phys., 102, p. 4909. , 0021-9606,. 10.1063/1.469539
Morrell, M.M., Parr, R.G., Levy, M., (1975) J. Chem. Phys., 62, p. 549. , 0021-9606,. 10.1063/1.430509
Smith, D.W., Day, O.W., (1975) J. Chem. Phys., 62, p. 113. , 0021-9606,. 10.1063/1.430253
Angeli, C., Bories, B., Cavallini, A., Cimiraglia, R., (2006) J. Chem. Phys., 124, p. 054108. , 0021-9606,. 10.1063/1.2148946
Havenith, R.W.A., Taylor, P.R., Angeli, C., Cimiraglia, R., Ruud, K., (2004) J. Chem. Phys., 120, p. 4619. , 0021-9606,. 10.1063/1.1645243
Pastore, M., Angeli, C., Cimiraglia, R., (2006) Chem. Phys. Lett., 422, p. 522. , 0009-2614,. 10.1016/j.cplett.2006.03.011
Angeli, C., Cavallini, A., Cimiraglia, R., (2008) J. Chem. Phys., 128, p. 244317. , 0021-9606,. 10.1063/1.2949100
Camacho, C., Witek, H.A., Yamamoto, S., (2009) J. Comput. Chem., 30, p. 468. , 0192-8651,. 10.1002/jcc.21074
Angeli, C., Pastore, M., Cimiraglia, R., (2007) Theor. Chem. Acc., 117, p. 743. , 1432-881X,. 10.1007/s00214-006-0207-0
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2006) Gaussian Development Version F.06, , (Gaussian Inc., Wallingford, CT)
Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , 0031-9007,. 10.1103/PhysRevLett.77.3865
Boese, A.D., Handy, N., (2001) J. Chem. Phys., 114, p. 5497. , 0021-9606,. 10.1063/1.1347371
Yanai, T., Tew, D.B., Handy, N.C., (2004) Chem. Phys. Lett., 393, p. 51. , 0009-2614,. 10.1016/j.cplett.2004.06.011
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364. , 1549-9618,. 10.1021/ct0502763
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648. , 0021-9606,. 10.1063/1.464913
Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785. , 0163-1829,. 10.1103/PhysRevB.37.785
Vydrov, O.A., Scuseria, G.E., (2006) J. Chem. Phys., 125, p. 234109. , 0021-9606,. 10.1063/1.2409292
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606,. 10.1063/1.1688752
Improta, R., (2008) Phys. Chem. Chem. Phys., 10, p. 2656. , 1463-9076,. 10.1039/b718562f
Jacquemin, D., Perp̀te, E.A., Scuseria, G.E., Ciofini, I., Adamo, C., (2008) J. Chem. Theory Comput., 4, p. 123. , 1549-9618,. 10.1021/ct700187z
Adamo, C., Scuseria, G., Barone, V., (1999) J. Chem. Phys., 111, p. 2889. , 0021-9606,. 10.1063/1.479571
Angeli, C., Cestari, M., Cimiraglia, R., Theor. Chem. Acc., , A multireference n-electron valence state perturbation theory study of the electronic spectrum of s-tetrazine," 1432-881X (in press)
Greene, B. I., Hochstrasser, R. M., Weisman, R. B., (1980) Chem. Phys., 48, p. 289. , 0301-0104,. 10. 1016/0301-0104 (80) 80059-
Syage, J. A., Felker, P. M., Zewail, A. H., (1984) J. Chem. Phys., 81, p. 4685. , 0021-9606,. 10. 1063/1. 447519
Dyck, R. H., McClure, D. S., (1962) J. Chem. Phys., 36, p. 2326. , 0021-9606,. 10. 1063/1. 1732885
Champagne, B. B., Pfansfiel, J. P., Plusquellic, D. F., Pratt, D. W., Van Herpen, W. M., Meerts, W. L., (1990) J. Chem. Phys., 94, p. 6. , 0021-9606,. 10. 1021/j100364a003
Molina, V., Merch n, M., Roos, B. O., (1997) J. Phys. Chem. A, 101, p. 3478. , 1089-5639,. 10. 1021/jp9624109
Soos, Z. G., Ramasesha, S., Galv o, D. S., Etemad, S., (1993) Phys. Rev. B, 47, p. 1742. , 0163-1829,. 10. 1103/PhysRevB. 47. 1742
Malrieu, J. P., Guih ry, N., Calzado, C. J., Angeli, C., (2007) J. Comput. Chem., 28, p. 35. , 0192-8651,. 10. 1002/jcc. 20546
Fu, W., Kosmidis, C., Schmid, W. E., Trushin, S. A., (2004) Angew. Chem., Int. Ed., 43, p. 4178. , 1433-7851,. 10. 1002/anie. 200454221
Widmark, P. -O., Malqvist, P. -., Roos, B. O., (1990) Theor. Chim. Acta, 77, p. 291. , 0040-5744,. 10. 1007/BF01120130
Dyall, K. G., (1995) J. Chem. Phys., 102, p. 4909. , 0021-9606,. 10. 1063/1. 469539
Morrell, M. M., Parr, R. G., Levy, M., (1975) J. Chem. Phys., 62, p. 549. , 0021-9606,. 10. 1063/1. 430509
Smith, D. W., Day, O. W., (1975) J. Chem. Phys., 62, p. 113. , 0021-9606,. 10. 1063/1. 430253
Havenith, R. W. A., Taylor, P. R., Angeli, C., Cimiraglia, R., Ruud, K., (2004) J. Chem. Phys., 120, p. 4619. , 0021-9606,. 10. 1063/1. 1645243
Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2006) Gaussian Development Version F. 06, , (Gaussian Inc., Wallingford, CT)
Perdew, J. P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865. , 0031-9007,. 10. 1103/PhysRevLett. 77. 3865
Boese, A. D., Handy, N., (2001) J. Chem. Phys., 114, p. 5497. , 0021-9606,. 10. 1063/1. 1347371
Yanai, T., Tew, D. B., Handy, N. C., (2004) Chem. Phys. Lett., 393, p. 51. , 0009-2614,. 10. 1016/j. cplett. 2004. 06. 011
Becke, A. D., (1993) J. Chem. Phys., 98, p. 5648. , 0021-9606,. 10. 1063/1. 464913
Vydrov, O. A., Scuseria, G. E., (2006) J. Chem. Phys., 125, p. 234109. , 0021-9606,. 10. 1063/1. 2409292
On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach
The nature of two lowest-energy states of B-u symmetry of trans-stilbene and the accurate calculation of their vertical excitation energy have been the subject of a controversy because time dependent density functional theory (TD-DFT) calculations, in agreement with experimental observations, have questioned the results obtained with multireference perturbation theory (MRPT) in the CASPT2 implementation. This paper aims to solve this controversy. By using a different version of MRPT, the n-electron valence state perturbation theory method, the description provided by TD-DFT is confirmed: the lowest B-u singlet state has a HOMO -> LUMO nature and a large oscillator strength (HOMO refers to highest occupied molecular orbital and LUMO refers to lowest unoccupied molecular orbital), while the second B-u singlet state has a mixed HOMO-1 -> LUMO and HOMO -> LUMO+1 nature, has an oscillator strength almost vanishing, and is located at 0.6-0.7 eV higher than the first excited state. The computed vertical excitation energy to the first state (3.8-4.0 eV) is in good agreement with the experimental value.
The nature of two lowest-energy states of B-u symmetry of trans-stilbene and the accurate calculation of their vertical excitation energy have been the subject of a controversy because time dependent density functional theory (TD-DFT) calculations, in agreement with experimental observations, have questioned the results obtained with multireference perturbation theory (MRPT) in the CASPT2 implementation. This paper aims to solve this controversy. By using a different version of MRPT, the n-electron valence state perturbation theory method, the description provided by TD-DFT is confirmed: the lowest B-u singlet state has a HOMO -> LUMO nature and a large oscillator strength (HOMO refers to highest occupied molecular orbital and LUMO refers to lowest unoccupied molecular orbital), while the second B-u singlet state has a mixed HOMO-1 -> LUMO and HOMO -> LUMO+1 nature, has an oscillator strength almost vanishing, and is located at 0.6-0.7 eV higher than the first excited state. The computed vertical excitation energy to the first state (3.8-4.0 eV) is in good agreement with the experimental value.
On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach
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