Development of a General Approach to the Modeling of Free and Confined Polyatomic Systems
作者： V. V. Melnikov , S. N. Yurchenko , P. Jensen , A. I. Potekaev
DOI: 10.1007/S11182-015-0608-4
关键词:
摘要: The concepts of the project ATOMSK are outlined. aims at developing a general approach to theoretical study free and localized polyatomic systems including development appropriate computational tools. Basic physical principles scheme stated. Calculation energy states molecular hydrogen in single-crystal silicon was considered as an example.
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V. V. Melnikov, Structural and energy properties of interstitial molecular hydrogen in single-crystal silicon Journal of Experimental and Theoretical Physics. ,vol. 120, pp. 1005- 1011 ,(2015) , 10.1134/S1063776115060199
Frank Jensen, Introduction to Computational Chemistry ,(2006)
Vladlen V. Melnikov, Per Jensen, Tsuneo Hirano, Calculation of rovibronic intensities for triatomic molecules in double-Renner-degenerate electronic states: Application to the X (2)A(") and A (2)A(') electronic states of HO(2). Journal of Chemical Physics. ,vol. 130, pp. 224105- 224105 ,(2009) , 10.1063/1.3139916
P. Jensen, M. Brumm, W.P. Kraemer, P.R. Bunker, A Treatment of the Renner Effect Using the MORBID Hamiltonian Journal of Molecular Spectroscopy. ,vol. 171, pp. 31- 57 ,(1995) , 10.1006/JMSP.1995.1101
Csaba Fábri, Edit Mátyus, Attila G. Császár, Rotating full- and reduced-dimensional quantum chemical models of molecules The Journal of Chemical Physics. ,vol. 134, pp. 074105- 074105 ,(2011) , 10.1063/1.3533950
Hua-Gen Yu, James T. Muckerman, A General Variational Algorithm to Calculate Vibrational Energy Levels of Tetraatomic Molecules Journal of Molecular Spectroscopy. ,vol. 214, pp. 11- 20 ,(2002) , 10.1006/JMSP.2002.8569
Alexander O. Mitrushchenkov, A new general Renner-Teller (including ɛ ≳ 1) spectroscopic formalism for triatomic molecules The Journal of Chemical Physics. ,vol. 136, pp. 024108- 024108 ,(2012) , 10.1063/1.3672162
Tina Erica Odaka, Vladlen V. Melnikov, Per Jensen, Tsuneo Hirano, Bruno Lang, Peter Langer, Theoretical study of the double Renner effect for ÃΠ2 MgNC∕MgCN: Higher excited rovibrational states Journal of Chemical Physics. ,vol. 126, pp. 094301- 094301 ,(2007) , 10.1063/1.2464094
V. V. Melnikov, S. N. Yurchenko, Rotational States of the Hydrogen Molecule in the Crystalline Silicon Matrix Russian Physics Journal. ,vol. 56, pp. 1363- 1369 ,(2014) , 10.1007/S11182-014-0187-9
Per Jensen, A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules Journal of Molecular Spectroscopy. ,vol. 128, pp. 478- 501 ,(1988) , 10.1016/0022-2852(88)90164-6