Electronic spectrum of F2CO: Theoretical calculations of vertical excitation energies and intensities

Theoretical Chemistry Accounts

Volumn 129, Issue 1, 2011, Pages 53-61

  Lavin C ^a   Velasco, A M ^a   Martin I ^a   Pitarch Ruiz J V ^b   Sanchez de Meras A M J ^b   Sanchez Marin J ^b  

^a UNIVERSITY OF VALLADOLID   (Spain)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

F2CO; Oscillator strengths; Rydberg valence interactions; Vertical excitation energies

Indexed keywords

EID: 79954631584     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0884-6     Document Type: Article

References (29)

1. Jayanty PKM, Simonaitis R, Heicklen J (1975) J Photochem 4: 381-398.
2. Rowland FS, Molina MJ (1975) Rev Geophys Space Phys 13: 1-35.
3. Rinsland CP, Zander R, Brown LR, Farmer CB, Park JH, Norton RH, Russell JM III, Raper OF (1986) Geophys Res Lett 13: 769-772.
4. Melen F, Mahieu E, Zander R, Rinsland CP, Demoulin P, Roland G, Delbouille L, Servais C (1998) J Atmos Chem 29: 119-134.
5. Duchatelet P, Mahieu E, Ruhnke R, Feng W, Chipperfield M, Demoulin P, Bernath P, Boone CD, Walker KA, Servais C, Flock O (2009) Atmos Chem Phys 9: 9027-9042.
6. Kaye JA, Douglas AR, Jackman CH, Stolarski RS, Zander R, Roland G (1991) J Geophys Res 96: 12865-12881.
7. Mitsui Y, Ohira Y, Yonemura T, Takaichi T, Sekiya A, Beppu T (2004) J Electrochem Soc 151: G297-G301.
8. Workman GL, Duncan ABF (1970) J Chem Phys 52: 3204-3209.
9. Judge RH, Moule DC (1983) J Chem Phys 78: 4806-4810.
10. Vasudevan K, Grein F (1978) Int J Quantum Chem 14: 717-726.
11. Grein F (1998) J Phys Chem A 102: 10869-10879.
12. Brewer DA, Schug JC, Phillips DH (1980) J Chem Phys 73: 4486-4491.
13. Francisco JS, Li Z, Hand MR, Williams IH (1993) Chem Phys Lett 214: 591-597.
14. Brint P, Connerade JP, Mayhew C, Sommer K (1985) J Chem Soc Faraday Trans 2(81): 1643-1652.
15. Pitarch-Ruiz J, Sánchez-Marín J, Sánchez de Merás A, Maynau D (2003) Mol Phys 101: 483-494.
16. Lavín C, Velasco AM, Vega MV, Martín I, Pitarch-Ruiz J, Sánchez Marín J (2009) J Phys Chem A 113: 7155-7160.
17. Vega MV, Lavín C, Velasco AM, Martín I (2010) Theor Chem Acc 127: 411-418.
18. Christiansen O, Koch H, Halkier A, Jørgersen P, Helgaker T, Sánchez de Merás A (1996) J Chem Phys 105: 6921-6939.
19. Koch H, Sánchez de Merás A, Helgaker T, Christiansen O (1996) J Chem Phys 104: 4157-4165.
20. Christiansen O, Koch H, Jørgersen P (1995) J Chem Phys 103: 7429-7441.
21. DALTON, A Molecular Electronic Structure Program release 2. 0 (2005). http://www. kjemi. uio. no/software/dalton/.
22. Carpenter JH (1974) J Mol Spectrosc 50: 182-201.
23. Widmark PO, Malmqvist PA, Roos BO (1990) Theor Chim Acta 77: 291-306.
24. Roos BO, Fülscher M, Malmqvist PA, Merchán M, Serrano-Andrés L (1995) In: Langhoff S (ed) Theoretical studies of the electronic spectra of organic molecules. Kluwer Academic Publishers, Dordrecht, The Netherlands.
25. Kaufmann K, Baumeister W, Jungen M (1989) J Phys B At Mol Opt Phys 22: 2223-2240.
26. Martín I, Lavín C, Velasco AM, Martín MO, Karwowski J, Diercksen GHF (1996) Chem Phys 202: 307-320.
27. Sándorfy C (1999) The role of Rydberg states in spectroscopy and photochemistry low and high Rydberg states. Kluwer, Dordrecht.
28. Brundle CR, Robin MB, Kuebler NA, Basch H (1972) J Am Chem Soc 94: 1451-1465.
29. Robin BM (1975) Higher excited states of polyatomic molecules, vol II. Academic Press, New York.