The vibrational frequencies of fullerenes from an updated QCFF/PI Hamiltonian

Journal of Physics B: Atomic, Molecular and Optical Physics

Volumn 29, Issue 21, 1996, Pages 5049-5063

  Negri, Fabrizia ^a   Orlandi, Giorgio ^a  

^a UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONS; FREQUENCY RESPONSE; MATHEMATICAL OPERATORS; MOLECULAR VIBRATIONS; QUANTUM THEORY;

HAMILTONIANS;

FULLERENES;

EID: 0001469513     PISSN: 09534075     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-4075/29/21/019     Document Type: Article

References (59)

1. Kroto H W, Heath J R, O'Brien S C, Curl R F and Smalley R E 1985 Nature 318 162
2. Curl R F and Smalley R E 1988 Science 242 1017
3. Kroto H 1988 Science 242 1139
4. Kratschmer W, Lamb L D, Fostiropoulos K and Huffman D R 1990 Nature 347 354
5. Kratschmer W, Fostiropoulos K and Huffman D R 1990 Chem. Phys. Lett. 170 167
6. Taylor R, Hare J P, Abdul-Sada A K and Kroto H W 1990 J. Chem. Soc. Chem. Commun. 1423
7. Wu Z C, Jelski D A and George T F 1987 Chem. Phys. Lett. 137 291
8. Cyvin S J, Brendsdal E, Cyvin B N and Brunvoll J 1988 Chem. Phys. Lett. 143 377
9. Weeks D E and Harter W G 1988 Chem. Phys. Lett. 144 366
10. Stanton R E and Newton M D 1988 J. Phys. Chem. 92 2141
11. Slanina Z, Rudzinski J M, Togasi M and Osawa E 1989 J. Mol. Struct. (Theochem) 202 169
12. Negri F, Orlandi G and Zerbetto F 1988 Chem. Phys. Lett. 144 31
13. Warshel A and Karplus M 1972 J. Am. Chem. Soc. 94 5612 Warshel A and Levitt M Quantum Chemistry Program Exchange No 247, Indiana University
14. Warshel A and Karplus M 1972 J. Am. Chem. Soc. 94 5612 Warshel A and Levitt M Quantum Chemistry Program Exchange No 247, Indiana University
15. Bethune D S, Meijer G, Tang W C and Rosen H J 1990 Chem. Phys. Lett. 174 219
16. Bethune D S, Meijer G, Tang W C, Rosen H J, Golden W G, Seki H, Brown C A and de Vries M S 1991 Chem. Phys. Lett. 179 181
17. Negri F, Orlandi G and Zerbetto F 1991 J. Am. Chem. Soc. 113 6037 Christides C, Nikolaev A V, Dennis T J S, Prassides K, Negri F, Orlandi G and Zerbetto F 1993 J. Phys. Chem. 97 3641
18. Negri F, Orlandi G and Zerbetto F 1991 J. Am. Chem. Soc. 113 6037 Christides C, Nikolaev A V, Dennis T J S, Prassides K, Negri F, Orlandi G and Zerbetto F 1993 J. Phys. Chem. 97 3641
19. Negri F, Orlandi G and Zerbetto F 1992 Chem. Phys. Lett. 190 174; Chem. Phys. Lett. 196 303 Orlandi G, Zerbetto F, Fowler P W and Manolopoulos D E 1993 Chem. Phys. Lett. 208 441 Orlandi G, Zerbetto F and Fowler P W 1993 J. Phys. Chem. 97 13 575
20. Negri F, Orlandi G and Zerbetto F 1992 Chem. Phys. Lett. 190 174; Chem. Phys. Lett. 196 303 Orlandi G, Zerbetto F, Fowler P W and Manolopoulos D E 1993 Chem. Phys. Lett. 208 441 Orlandi G, Zerbetto F and Fowler P W 1993 J. Phys. Chem. 97 13 575
21. Negri F, Orlandi G and Zerbetto F 1992 Chem. Phys. Lett. 190 174; Chem. Phys. Lett. 196 303 Orlandi G, Zerbetto F, Fowler P W and Manolopoulos D E 1993 Chem. Phys. Lett. 208 441 Orlandi G, Zerbetto F and Fowler P W 1993 J. Phys. Chem. 97 13 575
22. Negri F, Orlandi G and Zerbetto F 1992 Chem. Phys. Lett. 190 174; Chem. Phys. Lett. 196 303 Orlandi G, Zerbetto F, Fowler P W and Manolopoulos D E 1993 Chem. Phys. Lett. 208 441 Orlandi G, Zerbetto F and Fowler P W 1993 J. Phys. Chem. 97 13 575
23. Stewart J J P and Coolidge M B 1991 J. Comput. Chem. 12 1157
24. Bakowies D and Thiel W 1991 Chem. Phys. 151 309
25. Raghavachari K and Rohlfing C M 1991 J. Phys. Chem. 95 5768
26. Feuston B P, Andreoni W, Parrinello M and Clementi E 1991 Phys. Rev. B 44 4056 Kohanoff J, Andreoni W and Parrinello M 1992 Phys. Rev. B 46 4371
27. Feuston B P, Andreoni W, Parrinello M and Clementi E 1991 Phys. Rev. B 44 4056 Kohanoff J, Andreoni W and Parrinello M 1992 Phys. Rev. B 46 4371
28. Wang X Q, Wang C Z and Ho K M 1993 Phys. Rev. B 48 1884
29. Quong A A, Pederson M R and Feldman J L 1993 Solid State Commun. 87 535
30. Bohnen K-P, Heid R, Ho K-M and Chan C T 1995 Phys. Rev. B 51 5805
31. Dixon D A, Chase B E, Fitzgerald G and Matsuzawa N 1995 J. Phys. Chem. 99 4486
32. Giannozzi P and Baroni S 1994 J. Chem. Phys. 100 8537
33. Love S P, McBranch D, Salkola M I, Coppa N V, Robinson J M, Swanson B I and Bishop A R 1994 Chem. Phys. Lett. 225 170 Malus M and Kuzmany H 1993 Appl. Phys. A 56 241 van Loosdrecht P H M, van Bentum P J M, Verheijen M A and Meijer G 1992 Chem. Phys. Lett. 198 587
34. Love S P, McBranch D, Salkola M I, Coppa N V, Robinson J M, Swanson B I and Bishop A R 1994 Chem. Phys. Lett. 225 170 Malus M and Kuzmany H 1993 Appl. Phys. A 56 241 van Loosdrecht P H M, van Bentum P J M, Verheijen M A and Meijer G 1992 Chem. Phys. Lett. 198 587
35. Love S P, McBranch D, Salkola M I, Coppa N V, Robinson J M, Swanson B I and Bishop A R 1994 Chem. Phys. Lett. 225 170 Malus M and Kuzmany H 1993 Appl. Phys. A 56 241 van Loosdrecht P H M, van Bentum P J M, Verheijen M A and Meijer G 1992 Chem. Phys. Lett. 198 587
36. Cappelletti R L, Copley J R D, Kamitakahara W A, Li F, Lannin J S and Ramage D 1991 Phys. Rev. Lett. 66 3261 Coulombeau C, Jobic H, Bernier P, Fabre C, Schutz D and Rassat A 1992 J. Phys. Chem. 96 22 Prassides K, Dennis T J S, Hare J P, Tomkinson J, Kroto H W, Taylor R and Walton D R M 1991 Chem. Phys. Lett. 187 455
37. Cappelletti R L, Copley J R D, Kamitakahara W A, Li F, Lannin J S and Ramage D 1991 Phys. Rev. Lett. 66 3261 Coulombeau C, Jobic H, Bernier P, Fabre C, Schutz D and Rassat A 1992 J. Phys. Chem. 96 22 Prassides K, Dennis T J S, Hare J P, Tomkinson J, Kroto H W, Taylor R and Walton D R M 1991 Chem. Phys. Lett. 187 455
38. Cappelletti R L, Copley J R D, Kamitakahara W A, Li F, Lannin J S and Ramage D 1991 Phys. Rev. Lett. 66 3261 Coulombeau C, Jobic H, Bernier P, Fabre C, Schutz D and Rassat A 1992 J. Phys. Chem. 96 22 Prassides K, Dennis T J S, Hare J P, Tomkinson J, Kroto H W, Taylor R and Walton D R M 1991 Chem. Phys. Lett. 187 455
39. Cardini G, Bini R, Salvi P R, Schettino V, Klein M L, Strongin R M, Brard L and Smith A B III 1994 J. Phys. Chem. 98 9966
40. Schettino V, Salvi P R, Bini R and Cardini G 1994 J. Chem. Phys. 101 11 079
41. Weeks D E and Harter W G 1989 J. Chem. Phys. 90 4744
42. Goodman L, Ozkabak A G and Thakur S N 1991 J. Phys. Chem. 95 9044
43. Swiderek P, Hohlneicher G, Maluendes S A and Dupuis M 1993 J. Chem. Phys. 98 974
44. Albertazzi E and Zerbetto F 1992 Chem. Phys. 164 91
45. Langkilde F W, Wilbrandt R and Brouwer A M 1990 J. Phys. Chem. 94 4809
46. Langkilde F W, Wilbrandt R, Møller S, Brouwer A M, Negri F and Orlandi G 1991 J. Phys. Chem. 95 6884
47. Negri F, Orlandi G, Brouwer A M, Langkilde F W and Wilbrandt R 1989 J. Chem. Phys. 90 5944
48. Fogarasi G, Szalay P G, Liescheski P P, Boggs J E and Pulay P 1987 J. Mol. Struct. 151 341
49. Pulay P, Fogarasi G and Boggs J E 1982 J. Chem. Phys. 74 3999
50. Wang X Q, Wang C Z and Ho K M 1995 Phys. Rev. B 51 8656
51. Procacci P, Cardini G, Salvi P R and Schetlino V 1992 Chem. Phys. Lett. 195 347
52. Jishi R A, Mirie R M, Dresselhaus M S, Dresselhaus G and Eklund P C 1993 Phys. Rev. B 48 5634
53. Onida G, Andreoni W, Kohanoff J and Parrinello M 1994 Chem. Phys. Lett. 219 1
54. Jishi R A, Dresselhaus M S, Dresselhaus G, Wang K-A, Zhou P, Rao A M and Eklund P C 1993 Chem. Phys. Lett. 206 187 Wang K-A, Zhou P, Rao A M, Eklund P C, Jishi R A and Dresselhaus M S 1993 Phys. Rev. B 48 3501
55. Jishi R A, Dresselhaus M S, Dresselhaus G, Wang K-A, Zhou P, Rao A M and Eklund P C 1993 Chem. Phys. Lett. 206 187 Wang K-A, Zhou P, Rao A M, Eklund P C, Jishi R A and Dresselhaus M S 1993 Phys. Rev. B 48 3501
56. Meilunas R, Chang R P H, Liu S, Jensen M and Kappes M M 1991 J. Phys.: Condens. Matter 70 5128
57. Bowmar P, Hayes W, Kurmoo M, Pattenden P A, Green M A, Day P and Kikuchi K 1994 J. Phys.: Condens. Matter 6 3161
58. van Loosdrecht P H M, Verheijen M A, Meekes H, van Bentum P J M and Meijer G 1993 Phys. Rev. B 47 7610
59. Fanti M, Orlandi G and Zerbetto F 1996 J. Phys. B: At. Mol. Opt. Phys. 29 5065-76