Theoretical studies of isomers of C3H2 using a multiconfigurational approach

Theoretical Chemistry Accounts

Volumn 105, Issue 1, 2000, Pages 15-30

  Rubio, Mercedes ^a   Stålring, Jonna ^b   Bernhardsson, Anders ^b   Lindh, Roland ^b   Roos, Björn O ^b  

^a UNIVERSITY OF VALENCIA   (Spain)

^b LUND UNIVERSITY   (Sweden)

Author keywords

C3H2; Complete active space self consistent field; Isomerization; Multiconfigurational second order perturburbation; Structures

Indexed keywords

EID: 0034310194     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000179     Document Type: Article

References (35)

1. DeFrees DJ, McLean AD (1986) Astrophys J 308: L31
2. Kanata H, Yamamoto S, Saito S (1987) Chem Phys Lett 140: 221
3. Cooper DL, Murphy SC (1988) Astrophys J 333: 482
4. Takahashi J, Yamashita K (1996) J Chem Phys 104: 6613
5. Bernheim RA, Kempf RJ Gramas JV, Skell PS (1965) J Chem Phys 43: 196
6. Jonas V, Böhme M, Frenking G (1992) J Phys Chem 96: 1640
7. Herges R, Mebel A (1994) J Am Chem Soc 116: 8229
8. Ochsenfeld C, Kaiser RI, Lee YT, Suits AG, Head-Gordon M (1997) J Chem Phys 106: 4141
9. Seburg RA, DePinto JT, Patterson EV, McMahon RJ (1995) J Am Chem Soc 117: 835
10. Reisenauer HP, Maier G, Riemann A, Hoffmann RW (1984) Angew Chem Int Ed Engl 23: 641
11. Maier G, Reisenauer HP, Schwab W, Cársky P, Hess BA Jr, Schaad LJ (1987) J Am Chem Soc 109: 5183
12. Lee TJ, Bunge A, Schaefer HF III (1985) J Am Chem Soc 107: 137
13. Maier G, Reisenauer HP, Schwab W, Cársky P, Spirko V, Hess BA Jr, Schaad LJ (1989) J Chem Phys 91: 4763
14. Seburg RA, Patterson EV, Stanton JF, McMahon RJ (1997) J Am Chem Soc 119: 5847
15. Hehre WJ, Pople JA, Lathan WA, Random L, Wasserman E, Wasserman ZR (1976) J Am Chem Soc 98: 4378
16. Sherrill CD, Brandow CG, Allen WD, Schaefer HF III (1996) J Am Chem Soc 118: 7158
17. Mebel AM, Jackson WM, Chang AHH, Lin SH (1998) J Am Chem Soc 120: 5751
18. Bofill JM, Farrás J, Olivella S, Solé A, Vilarrasa J (1988) J Am Chem Soc 110: 1694
19. Stanton JF, DePinto JT, Seburg RA, Hodges JA, McMahon RJ (1997) J Am Chem Soc 119: 429
20. Jackson WM, Mebel AM, Lin SH, Lee YT (1997) J Phys Chem A 101: 6638
21. Borden WT, Davidson ER (1979) Annu Rev Phys Chem 30: 125
22. Olsson MHM, Borowski P, Roos BO (1996) Theor Chim Acta 93: 17
23. Roos BO (1987) In: Lawley KP (ed) Advances in chemical physics: ab initio methods in quantum chemistry II. Wiley, Chichester, p 399
24. Andersson K, Malmqvist P-Å, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem 94: 5483
25. Andersson K, Malmqvist P-Å, Roos BO (1992) J Chem Phys 96: 1218
26. Bernhardsson A, Lindh R, Olsen J, Fülscher M (1999) Mol Phys 96: 617
27. Andersson K (1995) Theor Chim Acta 91: 31
28. Pierloot K, Dumez B, Widmark P-O, Roos BO (1995) Theor Chim Acta 90: 87
29. Widmark P-O, Malmqvist P-Å, Roos BO (1990) Theor Chim Acta 77: 291
30. Andersson K, Blomberg MRA, Fülscher MP, Karlstöm G, Lindh R, Malmqvist P-Å, Neogrády P, Olsen J, Roos BO, Sadlej AJ, Schütz M, Seijo L, Serrano-Andrés L, Siegbahn PEM, Widmark P-O (1997) MOLCAS version 4.0. Department of Theoretical Chemistry, University of Lund, Sweden
31. Bogey M, Demuynck C, Destombes JL, Dubus H (1987) J Mol Spectrosc 122: 313
32. Robinson MS, Polak ML, Bierbaum VM, DePuy CH, Lineberger WC (1995) J Am Chem Soc 117: 6766
33. Stanton JF, Byun KS (1999) Mol Phys 96: 505
34. Saxe P, Schaefer HF III. (1980) J Am Chem Soc 102: 3239
35. Seburg RA, McMahon RJ (1995) Angew Chem Int Ed Engl 34: 2009