Electronic structure of H2CS3 and H2CS4: An experimental and theoretical study

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 66, Issue 4-5, 2007, Pages 1261-1266

  Li, Yimin ^a,b,c   Zeng, Xiaoqing ^b   Sun, Qiao ^b   Li, Haiyang ^c,d   Ge, Maofa ^b   Wang, Dianxun ^b  

^a SHAOXING UNIVERSITY   (China)

^b INSTITUTE OF CHEMISTRY   (China)

^c ANHUI INSTITUTE OF OPTICS AND FINE MECHANICS   (China)

^d DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

H2CS3; H2CS4; HeI photoelectron spectroscopy; Ionization energy; OVGF

Indexed keywords

ELECTRONIC STRUCTURE; FUNCTION EVALUATION; GREEN'S FUNCTION; IONIZATION CHAMBERS; MOLECULAR SPECTROSCOPY; PHOTOELECTRON SPECTROSCOPY;

HEI PHOTOELECTRON SPECTROSCOPY; HIGHEST OCCUPIED MOLECULAR ORBITALS (HOMO); IONIZATION ENERGY; ORBITAL VALENCE GREEN'S FUNCTIONAL (OVGF);

HYDROGEN INORGANIC COMPOUNDS;

CARBONIC ACID;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; SPECTROSCOPY;

CARBONIC ACID; ELECTRONS; MODELS, CHEMICAL; SPECTRUM ANALYSIS;

EID: 33847280842     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.06.016     Document Type: Article

References (31)

1. Silverman D.N., and Lindskog S. Acc. Chem. Res. 21 (1988) 30
2. Liedl K.R., Sekusak S., and Mayer E. J. Am. Chem. Soc. 119 (1997) 3782
3. Aresta M., Ballivet-Tkatchenko D., Dell'Amico D.B., Bonnet M.C., Boschi D., Calderazzo F., Faure R., Labella L., and Marchetti F. Chem. Commun. (2000) 1099
4. Al-Hosney H.A., and Grassian V.H. J. Am. Chem. Soc. 124 (2004) 8068
5. Terlouw J.K., Lebrilla C.B., and Schwarz H. Angew. Chem. Int. Ed. Engl. 26 (1987) 352
6. Wolfgang H., Hallbrucker A., and Mayer E. J. Am. Chem. Soc. 115 (1993) 8427
7. Loerting T., Tautermann C., Kroemer R.T., Kohl I., Hallbrucker A., Mayer E., and Liedl K.R. Angew. Chem. Int. Ed. Engl. 39 (2000) 891
8. Hage W., Liedl K.R., Hallbrucker A., and Mayer E. Science 279 (1998) 1332
9. Nguyen M.T., Raspoet G., Vanquickenborne L.G., and Van Duijnen P.T. J. Phys. Chem. A 101 (1997) 7379
10. Gattow G., Krebs B., and Anorg Z. Allg. Chem. 321 (1963) 143
11. Gattow G., and Behrendt W. Carbon sulfides and their inorganic and complex chemistry. In: Senning A. (Ed). Tropics in Sulfur Chemistry vol. 2 (1976), Thieme, Stuttgart
12. Erben M.F., Della Védova C.O., Willner H., Trautner F., Oberhammer H., and Boese R. Inorg. Chem. 44 (2005) 7070
13. Erben M.F., and Della Védova C.O. Inorg. Chem. 41 (2002) 3740
14. Erben M.F., Boese R., Della Védova C.O., Oberhammer H., and Willner H. J. Org. Chem. 71 (2006) 616
15. Erben M.F., and Della Védova C.O. Helv. Chim. Acta. 86 (2003) 2379
16. Zysman-Colman E., Nevins N., Eghbali N., Snyder J.P., and Harpp D.N. J. Am. Chem. Soc. 128 (2006) 291
17. Zeng X.Q., Ge M.F., Sun Z., and Wang D.X. J. Phys. Chem. A 110 (2006) 5685
18. Solouki B., Rosmus P., and Bock H. J. Am. Chem. Soc. 98 (1976) 6054
19. Cradock S., and Whiteford R.A. J. Chem. Soc. Faraday Trans. 268 (1972) 281
20. Li W.K., Chiu S.W., Ma Z.X., Liao C.L., and Ng C.Y. J. Chem. Phys. 99 (1993) 8440
21. Zeng X.Q., Ge M.F., Sun Z., and Wang D.X. Inorg. Chem. 44 (2005) 9283
22. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Gonzalez C., Challacombe M., Gill P.M.W., Johnson B.G., Chen W., Wong M.W., Andres J.L., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, revision A 5 (1998), Gaussian, Inc., Pittsburgh, PA
23. Becke A.D. J. Chem. Phys. 98 (1993) 5648
24. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
25. Almenningen A., Fernholt L., Seip H.M., and Henriksen L. Acta Chem. Scand. A 28 (1974) 1037
26. Hermann A., Ulic S.E., Della Védova C.O., Lieb M., Mack H.-G., and Oberhammer H. J. Mol. Struct. 556 (2000) 217
27. Kroto H.W., Landsberg B.M., Suffolk R.J., and Vodden A. Chem. Phys. Lett. 29 (1974) 265
28. Bieri G., Asbrink L., and Von Niessen W. J. Electron. Spectrosc. Relat. Phenom. 27 (1982) 129
29. The calculated total energies (B3LYP/6-31G(d)//B3LYP/6-311++G(3df,p)) for the neutral and cation-radical states of H2CS3 are -1233.8570258 and -1233.5347715 Hartree, respectively.
30. Baker A.D., Brisk M., and Gellender M. J. Electron. Spectrosc. Relat. Phenom. 3 (1974) 227
31. The calculated total energies (B3LYP/6-31G(d)//B3LYP/6-311++G(3df,p) for the neutral and cation-radical states of H2CS4 are -1632.0396124 and -1631.7232463 Hartree, respectively.