Diabatic potential energy surfaces of H+ + CO

Journal of Chemical Sciences

Volumn 119, Issue 5, 2007, Pages 409-415

  George, F D X ^a   Kumar, Sanjay ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY MADRAS   (India)

Author keywords

Ab initio potential energy surfaces; Diabatization; Mixing angle; Non adiabatic coupling

Indexed keywords

COUPLING MATRIX; DIABATIZATION; MIXING ANGLES; MULTI REFERENCE CONFIGURATION INTERACTION; NONADIABATIC COUPLING;

CARBON MONOXIDE; CHARGE TRANSFER; ELECTRONIC STATES; EXCITED STATES; GEOMETRY; POTENTIAL ENERGY SURFACES;

HYDROGEN;

EID: 36849040131     PISSN: 02534134     EISSN: 09737103     Source Type: Journal    
DOI: 10.1007/s12039-007-0053-1     Document Type: Conference Paper

References (47)

1. Krutein J and Linder F 1979 J. Chem. Phys. 71 559
2. Niedner-Schatteburg G and Toennies J P 1992 Adv. Chem. Phys. LXXXII 553
3. Schinke R 1980 J. Chem. Phys. 72 3916;
4. Baer M, Niedner-Schatteburg G and Toennies J P 1989 J. Chem. Phys. 91 4196;
5. Saieswari A and Kumar S 2007 Chem. Phys. Lett. (in press);
6. Saieswari A and Kumar S 2007 Chem. Phys. (in press);
7. Gianturco F A and Kumar S 1995 Chem. Phys. 196 485;
8. Gianturco F A and Kumar S 1995 J. Chem. Phys. 103 2940
9. Gianturco F A, Palma A, Semprini E, Stefani F and Baer M 1990 Phys. Rev. A42 3926
10. Gianturco F A, Kumar S and Schneider F 1996 Chem. Phys. 211 33;
11. Gianturco F A, Kumar S, Ritschel T, Vetter R and Zülicke L 1997 J. Chem. Phys. 107 6634;
12. Mahapatra S, Vetter R, Zuhrt Ch, Nguyen H T, Ritschel T and Zülicke L 1997 J. Chem. Phys. 107 2930;
13. Thomas Ritschel, Susanta Mahapatra and Lutz Zülicke 2001 Chem. Phys. 271 155
14. Rosen N and Zener C 1932 Phys. Rev. 40 502;
15. Child M S 1971 Mol. Phys. 20 171;
16. Demkov Y N 1989 Sov. Phys. JETP 18 138
17. Dhilip Kumar T J, Saieswari A and Kumar S 2006 J. Chem. Phys. 124 034314
18. Puzzarini C R, Tarroni P, Palmieri S, Carter and Dore L 1999 Mol. Phys. 87 879
19. Mladenovic M and Schmatz S 1998 J. Chem. Phys. 109 4456
20. Dhilip Kumar T J and Kumar S 2004 J. Chem. Phys. 121 191
21. Dunning J T H 1989 J. Chem. Phys. 90 1007
22. MOLPRO is a package of ab-initio programs written by Werner H-J, Knowles P J, Schütz M, Lindh R, Celani P, Korona T, Rauhut G, Manby F R, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan K J O, Dobbyn A J, Eckert F, Hampel C, Hetzer G, Lloyd A W, McNicholas S J, Meyer W, Mura M E, Nicklaβ A, Palmieri P, Pitzer R, Schumann U, Stoll H, Stone A J, Tarroni R and Thorsteinsson T
23. Kimura M and Lane NF 1989 Adv. At., Mol, Opt. Phys. 26 79
24. Nakamura H 1996 Dynamics of molecules and chemical reactions (eds) R E Wyatt and JZH Zhang (New York: Mercel Dekker)
25. Mead A and Truhlar D 1982 J. Chem. Phys. 11 6090
26. Werner H-J and Meyer W 1981 J. Chem. Phys. 74 5802
27. Werner H-J, Follmeg B and Alexander M H 1988 J. Chem. Phys. 89 3139
28. Heumann B, Weide K, Duren R and Schinke R 1992 J. Chem. Phys. 98 5508
29. Simah D, Hartke B and Werner H-J 1990 J. Chem. Phys. 111 4523
30. Kimura M, Gu J P, Hirsch G, Buenker R J and Stancil P C 2000 Phys. Rev. A61 032708
31. Smith F T 1969 Phys. Rev. 179 111
32. Baer M 1985 Theory of chemical reactions dynamics, vol, II 4th edition CRC
33. Baer M, Schatteberg G N and Toennies J P 1989b J. Chem. Phys. 91 4169
34. Baer M 2002 Adv. Chem. Phys. 124 39
35. Baer M 2002 Phys. Rep. 358 75
36. Sidis V 1992 Adv. Chem. Phys. 82 73
37. Pacher T, Cederbaum L S and Koppel H 1993 Adv. Chem. Phys. 84 293
38. General discussion Faraday Discuss. 2004 127 81
39. Top Z H and Baer M 1977 Chem. Phys. 25 1;
40. Baer M and Beswick J A 1979 Phys. Rev. A19 1559
41. Koppel H, Domcke W and Cederbaum L S 1984 Adv. Chem. Phys. 57 59
42. Desouter-Lecomte M, Dehareng D and Lorquet J C 1987 J. Chem. Phys. 86 1429
43. Pacher T, Cederbaum L S and Koppel H 1988 J. Chem. Phys. 89 7367
44. Petrongolo C, Hirsch G and Buenker R J 1990 Mol. Phys. 70 825;
45. Hirsch G, Buenker R J and Petrongolo C 1990 ibid 70 835
46. Jasper A W, Zhu C, Nangia S and Truhlar 2004 Faraday Discuss. 127 1 ;
47. Jasper A W, Hack M D and Truhlar D G 2001 J. Chem. Phys. 115 1804