Singlet–triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory

References

• Minaev , B and Ågren , H . 1995 . Coll. Szechoslovak Chem. Commun. , 60 : 339
   Google Scholar
• Minaev , B and Ågren , H . 1999 . Eur. photochem. Associat. Newslett. , 65 : 61
   Google Scholar
• Minaev , B and Ågren , H . 2001 . Adv. quantum Chem. , 40 : 191
   Web of Science ®Google Scholar
• McGlynn SP Azumi T Kinoshita M 1969 Molecular Spectroscopy of the Triplet State Engelwood Cliffs NJ Prentice Hall
   Google Scholar
• Terenin , A . 1943 . Acta Physicochim. URSS , 18 : 210
   Google Scholar
• Lewis , G and Kasha , M . 1944 . J. Am. chem. Soc. , 66 : 2100
   Web of Science ®Google Scholar
• Minaev , B and Ågren , H . 1998 . J. chem. Soc. Faraday Trans. , 94 : 2061
   Google Scholar
• Minaev , B . 1999 . J. phys. Chem. A , 103 : 7294
   Google Scholar
• Schröder , T , Schinke , R , Ehara , M and Yamashita , K . 1998 . J. chem. Phys. , 109 : 6641
   Google Scholar
• Herzberg G 1968 Molecular Spectra and Molecular Structure 3 Polyatomic Molecules New York Van Nostrand Reinhold
   Google Scholar
• Minaev , B and Ågren , H . 1994 . Chem. Phys. Lett. , 217 : 531
   Web of Science ®Google Scholar
• Bradley , C , Sackett , C , Tollett , J and Hulet , R . 1995 . Phys. Rev. Lett. , 75 : 1687
   PubMed Web of Science ®Google Scholar
• Loock , H-P and Qian , C . 1998 . J. chem. Phys. , 108 : 3178
   Web of Science ®Google Scholar
• Rianda , R , Frueholz , R and Kuppermann , A . 1984 . J. chem. Phys. , 80 : 4035
   Google Scholar
• Chutjian , A , Tanaka , H and Wicke , B . 1977 . J. chem. Phys. , 67 : 4835
   Google Scholar
• Frueholz , R , Flicker , W , Mosher , O and Kuppermann , A . 1979 . J. chem. Phys. , 70 : 1986
   Google Scholar
• Korol , V and Kishko , S . 1975 . Opt. Spectrosc. , 38 : 486
   Google Scholar
• Bouvier A Wannous G Churassy S Bacis R Brion J Malicet J Judge R 2001 Spectrocim. Acta. Part A 57 561
   PubMedGoogle Scholar
• Semaniak , J , Minaev , B , Derkatch , A , Hellberg , F , Neau , A , Rosen , S , Thomas , R and Larsson , M . 2001 . Astrophys. J. Suppl. Ser. , 135 : 275
   Google Scholar
• Anderson , S , Maeder , J and Mauersberger , K . 1991 . J. chem. Phys. , 94 : 6351
   Web of Science ®Google Scholar
• Garner , M , Hanold , K , Resat , M and Continetti , R . 1997 . J. phys. Chem. A , 101 : 6577
   Web of Science ®Google Scholar
• Banichevich , A , Peyerimhoff , S , Beswick , J and Atabek , O . 1992 . J. chem. Phys. , 96 : 6580
   Web of Science ®Google Scholar
• Braunstein , M and Pack , R . 1992 . J. chem. Phys. , 96 : 6378
   Web of Science ®Google Scholar
• Peric , M , Buenker , R and Peyerimhoff , S . 1987 . Molec. Phys. , 62 : 1323
   Web of Science ®Google Scholar
• Botschwina , P , Horn , M , Matuschewski , M , Schick , E and Sebald , P . 1997 . J. Molec. Struct. (TEOCHEM) , 400 : 119
   Google Scholar
• Schmidt , J and van der Waals , J . 1969 . Chem. Phys. Lett. , 3 : 546
   Web of Science ®Google Scholar
• Albrecht , A . 1963 . J. chem. Phys. , 38 : 354
   Web of Science ®Google Scholar
• Minaev B 1979 Fiz. Molecul. Naukova Dumka (Kiev) 7 34
   Google Scholar
• Christiansen , O and Gauss , J . 2002 . J. chem. Phys. , 116 : 6674
   Web of Science ®Google Scholar
• Minaev , B and Minaeva , V . 1999 . J. Fluorescence , 9 : 221
   Google Scholar
• Salek , P , Vahtras , O , Helgaker , T and Ågren , H . 2002 . J. Chem. Phys. , 117 : 9630
   Web of Science ®Google Scholar
• Ågren , H , Vahtras , O and Minaev , B . 1996 . Adv. quantum Chem. , 27 : 71
   Google Scholar
• Tunell , I , Rinkevivius , Z , Vahtras , O , Salek , P , Helgaker , T and Ågren , H . 2003 . J. chem. phys. , 19 : 00
   Google Scholar
• Vahtras , O , Minaev , B , Loboda , O , Ågren , H and Ruud , K . 2002 . Chem. Phys. , 279 : 133
   Web of Science ®Google Scholar
• Vahtras , O , Minaev , B and Ågren , H . 1997 . Chem. Phys. , 281 : 186
   Google Scholar
• Engström , M , Minaev , B , Vahtras , O and Ågren , H . 1998 . Chem. Phys. , 237 : 149
   Web of Science ®Google Scholar
• Olsen , J and JØrgensen , P . 1985 . J. chem. Phys. , 82 : 3235
   Web of Science ®Google Scholar
• Kohn , W and Sham , LJ . 1984 . Phys. Rev. Lett. , 52 : 997
   Google Scholar
• Helgaker T Jensen HJA JØrgensen P Olsen J Ruud K Ågren H Andersen T Bak KL Bakken V Christiansen O et al. 1997
   Google Scholar
• Minaev , B , Loboda , O , Vahtras , O , Ruud , K and Ågren , H . 2003 . Theor. Chim. Acta , 109 : 44
   Google Scholar
• Andersson K Blomberg M Fülscher M Karlström G Lindh R Malmqvist P-A Olsen J Roos BO Sadlej AJ Siegbahn PEM Kello V Noga J Urban M Widmark P-O 2000 MOLCAS Version 3, Sweden: Lund University
   Google Scholar
• Schimmelpfenning B 1996 AMFI, An Atomic Mean-Field Spin-Orbit Integral Program Stockholm Stockholm University
   Google Scholar
• Becke , A . 1993 . J. chem. Phys. , 98 : 5648
   Web of Science ®Google Scholar
• Frisch MJ Trucks GW Schlegel HB Scuseria GE Robb MA Cheeseman JR Zakrzewski VG Montgomery JA Stratmann RE Jr Burant J C Dapprich S Millan JM Daniels AD Kudin KN Strain MG Farkas O Tomasi J Barone V Cossi M Cammi R Mennucci B Pomelli C Adams C Clifford S Ochterski J Petersson GA Ayala PY Cui Q Morokuma K Malick DK Rabuck AD Raghavachari K Foresman JB Gioslowski J Ortiz JV Baboul AG Stefanow BB et al., Piskorz, P., Komaromi, I., Gamperts, R., Martin, R. L., Fox, D. J., Keith, T. 1998 Gaussian 98, Revision A.7 Pittsburgh PA Gaussian, Inc.
   Google Scholar
• Barone V 1995 Recent Advances in Density Functional Methods (Part 1) edited by D. P. Chong Singapore: World Scientific p. 287
   Google Scholar
• Bouvier , A , Bacis , R , Bussery , B , Churassy , S , Inard , D , Nota , M , Brion , J , Malicet , J and Anderson , S . 1996 . Chem. Phys. Lett. , 255 : 263
   Google Scholar
• Karolczak , J , Zhuo , Q , Clothier , D , Davis , W and Goddard , J . 1993 . J. phys. Chem. , 98 : 60
   Google Scholar
• Marston , A . 2001 . Astrophys. J. , 563 : 875
   Google Scholar
• Laidig , W and H. S. III . 1980 . J. chem. Phys. , 73 : 1470
   Web of Science ®Google Scholar
• Perito , R and Corden , B . 1987 . J. Am. chem. Soc. , 109 : 4418
   Web of Science ®Google Scholar
• Permien , T , Vogt , R and Schindler , R . 1988 . Air Pollution Rep. , 17 : 149
   Google Scholar
• Xu , D , Xie , D and Guo , H . 2001 . Chem. Phys. Lett. , 345 : 517
   Web of Science ®Google Scholar
• Xu , D , Xie , D and Guo , H . 2002 . J. phys. Chem. , 116 : 10626
   Google Scholar
• van Mourik , T , Harris , G , Polyansky , O , Tennyson , J , Csaszar , A and Knowles , P . 2001 . J. chem. Phys. , 115 : 3706
   Web of Science ®Google Scholar
• Cook , P , Langford , S , Ashold , M and Dixon , R . 2000 . J. chem. Phys. , 113 : 994
   Web of Science ®Google Scholar
• Price , W . 1934 . Phys. Rev. , 46 : 529
   Google Scholar
• Baronavski , A . 1979 . Chem. Phys. Lett. , 61 : 532
   Google Scholar
• Peric , M , Buenker , R and Peyerimhoff , S . 1988 . Molec. Phys. , 64 : 843
   Web of Science ®Google Scholar
• Rogers , J and Hillman , J . 1982 . J. chem. Phys. , 77 : 3615
   Web of Science ®Google Scholar
• Cummins , P , Bacskay , G , Hush , N and Ahlrichs , R . 1987 . J. chem. Phys. , 86 : 6908
   Web of Science ®Google Scholar
• Barnes , R , Lock , M , Coleman , J and Sinha , A . 1996 . J. phys. Chem. , 100 : 453
   Web of Science ®Google Scholar
• Anderson , S , Hupalo , P and Mauersberger , K . 1993 . J. chem. Phys. , 99 : 737
   Web of Science ®Google Scholar
• Gunther , J , Anderson , S , Hilpert , G and Mauersberger , K . 1998 . J. chem. Phys. , 108 : 5449
   Google Scholar
• Bacis R Bouvier A Flaud J 1998 Spectrocim. Acta. Part A. 54 17
   Web of Science ®Google Scholar
• Bouvier , A , Inard , D , Veyret , V , Bussery , B , Churassy , S , Bacis , R , Brion , J , Malicet , J and Judge , R . 1998 . J. molec. Spectrosc. , 190 : 189
   PubMedGoogle Scholar
• Bouvier A Veyret V Russier I Inard D Churassy S Bacis R Brion J Malicet J Judge R 1999 Spectrocim. Acta Part A 55 2811
   Google Scholar
• Abel , B , Charvat , A and Deppe , S . 1997 . Chem. Phys. Lett. , 277 : 347
   Google Scholar
• Tsuneda , T , Nakano , H and Hirao , K . 1995 . J. chem. Phys. , 105 : 6520
   Google Scholar
• Minaev , B and Kozlo , E . 1997 . Theor. exper. Chem. , 33 : 188
   Google Scholar
• Fleurat-Lessard , P , Grebenshchikov , S , Siebert , R , Schinke , R and Halberstadt , N . 2003 . J. chem. Phys. , 118 : 610
   Web of Science ®Google Scholar
• Hay , P and Dunning , T Jr. 1977 . J. chem. Phys. , 67 : 2290
   Web of Science ®Google Scholar
• Minaev , B , Muldahmetov , Z , Irgibaeva , I , Tlepbergenov , T and Kizner , D . 1982 . Int. J. quantum Chem. , 22 : 863
   Web of Science ®Google Scholar
• Salem L 1982 Electrons in Chemical Reactions: First Principles New York Wiley
   Google Scholar
• Minaev , B and Ågren , H . 1998 . J. molec. Struct. (TEOCHEM) , 434 : 193
   Google Scholar
• Steinfeld , J , Adler-Golden , S and Gallagher , J . 1987 . J. phys. Chem. ref. Data , 16 : 911
   Web of Science ®Google Scholar
• Anderson , S , Morton , J and Mauersberger , K . 1990 . J. chem. Phys. , 93 : 3826
   Web of Science ®Google Scholar
• Banichevich , A , Peyerimhoff , S and Grein , F . 1993 . Chem. Phys. , 178 : 155
   Web of Science ®Google Scholar
• Minaev , B , Knuts , S and Ågren , H . 1994 . Chem. Phys. , 181 : 15
   Web of Science ®Google Scholar
• Woon , D and Dunning , T . 1993 . J. chem. Phys. , 98 : 1358
   Web of Science ®Google Scholar
• Hehre W Radom L Schleyer P Pople J 1986 Ab Initio MO Theory New York Wiley
   Google Scholar
• Herzberg G 1950 Molecular Spectra and Molecular Structure. Vol. 1. Spectra of Diatomic Molecules New York Van Nostrand Reinhold
   Google Scholar
• Heumann , B and Schinke , R . 1994 . J. chem. Phys. , 101 : 7488
   Web of Science ®Google Scholar
• Rinkevicius Z Ågren H 2004 unpublished results
   Google Scholar
• Ito , H , Hirota , E and Kuchitsu , K . 1991 . Chem. phys. Lett. , 177 : 235
   Google Scholar
• Karolczak , J and Clothier , D . 1991 . J. phys. Chem. , 94 : 1
   Google Scholar
• Karolczak , J , Grev , R and Clothier , D . 1994 . J. phys. Chem. , 101 : 891
   Google Scholar
• Pathak , C and Palmer , H . 1969 . J. molec. Spectrosc. , 31 : 170
   Google Scholar