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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 101, 2003 - Issue 23-24
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Original Articles

The internal coordinate path Hamiltonian; application to methanol and malonaldehyde

DAVID P. TEW Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK
,
NICHOLAS C. HANDY Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, UK
,
STUART CARTER Department of Chemistry, University of Reading, Reading, RG6 2AD, UK
,
STEPHAN IRLE Department of Chemistry, Emory University, Atlanta, Georgia, 30322, USA
&
JOEL BOWMAN Department of Chemistry, Emory University, Atlanta, Georgia, 30322, USA
Pages 3513-3525 | Received 13 Nov 2003, Accepted 24 Nov 2003, Published online: 18 Nov 2009

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Yoshihiko Kurokawa, Hidekazu Kojima, Atsushi Yamada & Susumu Okazaki. (2012) An improved torsional force field for cis-enol malonaldehyde. Molecular Simulation 38:5, pages 442-447.
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Joel M Bowman, Tucker Carrington & Hans-Dieter Meyer. (2008) Variational quantum approaches for computing vibrational energies of polyatomic molecules. Molecular Physics 106:16-18, pages 2145-2182.
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Rolf Meyer & Tae-Kyu Ha. (2005) Rotational constants of malonaldehyde and isotopic species derived from ab initio results. Molecular Physics 103:19, pages 2687-2698.
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B.M. Wong & W.H. Green. (2005) Effects of large-amplitude torsions on partition functions: beyond the conventional separability assumption. Molecular Physics 103:6-8, pages 1027-1034.
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David P. Tew , Nicholas C. Handy & Stuart Carter. (2004) The vibrations and tunnelling of malonaldehyde on a Møller–Plesset surface. Molecular Physics 102:21-22, pages 2217-2226.
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Nicholas C. Handy & Stuart Carter. (2004) Large vibrational variational calculations using ‘multimode’ and an iterative diagonalization technique. Molecular Physics 102:21-22, pages 2201-2205.
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Chuanxi Duan & David Luckhaus. (2004) High resolution IR-diode laser jet spectroscopy of malonaldehyde. Chemical Physics Letters 391:1-3, pages 129-133.
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