GEORG MELLAU1,2 and ROBERT FIELD2

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Presentation transcript:

GEORG MELLAU1,2 and ROBERT FIELD2 Correlation between the shape and the excitation of the angular momentum for the HCN/HNC molecule GEORG MELLAU1,2 and ROBERT FIELD2 1) Physikalisch-Chemisches Institut, Justus Liebig Universität Giessen, Giessen, Germany 2) Department of Chemistry, MIT, Cambridge, MA, USA Urbana, 16.06.2014

Internal structure of molecules H. Primas, Chemie in unserer Zeit, 19, 109 (1985), G. Ch. Mellau, in preparation

Isomerisation as bond-breaking “vibration” Simulation : B. Eifert and G. Ch. Mellau, Potential function form: Mourik et al. J. Chem. Phys., 2001, 115, 3706-3718

Absorption ↔ Emission HCN, absorption, 200m, 2mbar HCN, emission, 2mbar, 1100 C Transmittance Wavenumber /cm-1 FTIR Hot gas infrared emission (HOTGAME) spectra are extremely rich in transitions in comparison with even very long path absorption measurements (G. Mellau and M. Winnewissser , 1997)

Eigenstates ↔ potential energy surface 25.000 + 10.000 eigenstates G.Ch. Mellau, J. Chem. Phys. 133, 164303 (2010), G.Ch. Mellau, J. Chem. Phys.,134, 234303 (2011), T. Furtenbacher, P. Arendas, G. Mellau and A. G. Csaszcar, Simple molecules as complex systems, Sci. Rep., 4, (2014)

Ab initio [H,C,N] eigenenergies: v1v2lv3 ? e, J=0 0.0000 1414.9159 2100.5823 2801.4591 3307.7458 3510.9917 4176.2430 4181.4534 4686.2843 … 18754.768 18770.643 18795.017 18817.187 e, J=1 2.9100 718.7979 1417.8414 2103.4725 2117.2600 2804.4008 2816.8871 3310.6353 3496.8172 3513.8969 18150.834 18159.392 18165.387 18165.677 f, J=1 … 718.8120… 2117.2909… 2816.9020… 3496.8648… 4007.1891… 4210.5491… 4865.8119… 18029.4513 … 18051.2290… 18087.2527… 18096.2871… e, J=60 5376.5455 6091.7720 6797.5744 6852.9351 7440.7011 7494.9722 7568.2503 8153.0590 8187.3730 8268.2633 18033.7293 18036.1204 18039.4689 18055.2306 f, J=60 6118.0706 6832.6549 7535.3291 7582.0682 8179.3270 8231.9466 8300.5555 8891.0365 18057.3009 18063.0370 18091.6386 18102.6992 0000 0110 0200 0220 Complete assignment of all 168.110 ab initio rotation-vibration eigenenergies up to 18000 cm-1 above the minimum of the potential energy surface including all rovibrational states below and 1500 cm-1 above the isomerization barrier

Vibrations: The onset of isomerization v2≥22 G.Ch. Mellau . J. Chem. Phys., 134, 234303 (2011)

Visualization of the HCN rotational eigenenergies -Ev,J=0 0000 E0,J 01800 E Er= E - Ev,J=0 - E0,J E Ev,J=0 J

The shape from „energetic spincurve” The molecule is rotating faster and faster Er= E - Ev,J=0 - E0,J Er /cm-1 01800 + B↑ Imech↓ - J B ↓ Imech↑ 0007

v2l : Vibrational angular momentum

v2l : Vibrational angular momentum

HCN states with highest l-excitation The molecule is rotating faster and faster + l G. Ch. Mellau J. Chem. Phys., 134, 194302 (2011), G.Ch. Mellau J. Chem. Phys., 134, 234303 (2011)

HCN states with highest l-excitation (ab initio) The molecule is rotating faster and faster + - B ↓ Imech↑ l 0000 ~ 016160 G. Ch. Mellau J. Chem. Phys., 134, 194302 (2011), G.Ch. Mellau J. Chem. Phys., 134, 234303 (2011)

Experimental HCN states with high l-excitation

High l states of HNC G.Ch. Mellau . J. Chem. Phys., 134, 194302 (2011)

HCN/HNC high l nν1+mν2 states (ab initio)

HCN/HNC high l nν3+mν2 states v (ab initio)

HCN/HNC high l nν3+mν2 states (ab initio)

High l states of DCN pure bending states 66 55 1111 44 T - Tv,J=0 - T0,J 33 22 11 J Mölleman et all . J. Mol. Spectr., 212, 22-31 (2002)

H-CN vs. HN-C bond

Hot H2O and isotopologues Acknowledgments Hot H13CN, HC15N, H13 C15N, D 13 C15N Universität Leipzig Wolfgang Quapp Washington, USA Art Maki Hot HC15N University of Lethbridge Lethbridge, Canada Adriana Predoi-Cross Hot H13CN Bianca Eifert, Jan Philipp Hofmann Hot H2O and isotopologues Université de Reims, Reims, France Vladimir Tyuterev Institute of Atmospheric Optics, Tomsk, Russia Semen Mikhailenko E. Starikova Eötvös University, Budapest, Hungary Attila Császár Hot CO2 Valery Perevalov Yurii Borkov Prof. Robert Field HCN/HNC line and band intensities from absorption and emission spectra Justus-Liebig-Universität Gießen Jan Schostag HCN/HNC model systems Kai Exner

The End of the Story

Effective frequency plot - l=0 bending states 11546(48) cm-1 16649(95) cm-1 16649 cm-1 11517 cm-1

Effective frequency plot - l=1 bending states 11558(210) cm-1 16780(106) cm-1 16649 cm-1 11517 cm-1

Effective frequency plot - l=2 bending states 11498(205) cm-1 16568(17) cm-1 16649 cm-1 11517 cm-1

Effective frequency plot - l=3 bending states 11555(178) cm-1 16885(2) cm-1 16649 cm-1 11517 cm-1

Effective frequency plot – l>3… bending states 1% …