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INTRAMOLECULAR DYNAMICS IN X 4 CYCLIC CLUSTERS Roberto Linguerri Laboratoire de Chimie Théorique, Université de Marne la Vallée, F - 77454 Champs sur Marne,

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Presentation on theme: "INTRAMOLECULAR DYNAMICS IN X 4 CYCLIC CLUSTERS Roberto Linguerri Laboratoire de Chimie Théorique, Université de Marne la Vallée, F - 77454 Champs sur Marne,"— Presentation transcript:

1 INTRAMOLECULAR DYNAMICS IN X 4 CYCLIC CLUSTERS Roberto Linguerri Laboratoire de Chimie Théorique, Université de Marne la Vallée, F - 77454 Champs sur Marne, France

2 DOUBLE MINIMUM IN B 4 1Ag1Ag

3 CYCLOBUTADIENE For instance: A. Balkova and R. J. Bartlett, J. Chem. Phys. 101, 8972 (1994). R. L. Redington, J. Chem. Phys. 109, 10781 (1998).

4 AB INITIO TREATMENT ELECTRONIC STRUCTURE CCSD(T)MOLPRO VIBRATIONAL LEVELS VCIMULTIMODE

5 COORDINATE SYSTEM

6 CONTOUR CUT OF THE 6D PES  E= 2000 cm -1  s = 50 cm -1

7 PSEUDOROTATION ?

8

9 AgAg NORMAL MODES IN RHOMBIC B 4 B 2u B 3u B 1g B 1u AgAg

10 HARMONIC FREQUENCIES B 4 rhombusB 4 square  1 / cm -1 1142 AgAg 1143 A 1g  2 / cm -1 311 AgAg 209 i B 1g  3 / cm -1 1216 B 1g 1240 B 2g  4 / cm -1 304 B 1u 272 B 2u  5 / cm -1 1013 B 2u 1148 EuEu  6 / cm -1 1235 B 3u 1148 EuEu

11 level 11 B 4 41.2% 10 B 11 B 3 40.9% ZPE/cm -1 2352 (22)D 4h 2364 (23)C 2v 1 / cm -1 1136 (24) A 1g 1148 (24) A1A1 2 / cm -1 209 (144) B 1g 212 (148) A1A1 3 / cm -1 1198 (19) B 2g 1218 (21) B2B2 4 / cm -1 271 (24) B 2u 274 (25) B1B1 5 / cm -1 1030 (166) EuEu 1041 (158) A1A1 1042 (160) B2B2 ANHARMONIC FUNDAMENTAL VIBRATIONAL LEVELS OF 11 B 4 AND 10 B 11 B 3

12 CUTS OF THE 6D VIBRATIONAL WAVE FUNCTION ALONG THE SQUEEZING AND OUT OF PLANE MODES QAgQAg Q B 1u

13 CUTS OF THE 6D VIBRATIONAL WAVE FUNCTION ALONG THE SQUEEZING AND OUT OF PLANE MODES QAgQAg Q B 1u

14 TIME DEPENDENT MOLECULAR DYNAMICS MCTDH Relaxation of a wavepacket Application of an excitation operator added an energy of 27 cm -1 Following propagation

15 JACOBIAN COORDINATES FOR B 4

16

17 SiC 3 CYCLIC CLUSTER For instance: M. C. McCarthy, A. J. Apponi, and P. Thaddeus, J. Chem. Phys. 110, 10645 (1999). M. C. McCarthy, A. J. Apponi, and P. Thaddeus, J. Chem. Phys. 111, 7175 (1999). Si C C C C C C

18 Laboratoire de Chimie Théorique EA 2180 Université de Marne la Vallée

19 Pavel Rosmus Pr-MLV 1993 Isabelle Navizet MdC-MLV 2005 R. Linguerri, I. Navizet, P. Rosmus, S. Carter, and J. P. Maier, J. Chem. Phys. 122, 34301 (2005).


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