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- Yulia N Kalugina, Victor N Cherepanov, Mikhail A Buldakov, Natalia Zvereva-Loëte, Vincent Boudon
- The Journal of chemical physics
- 2009

The interaction potential energy surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account… (More)

- Natalia Zvereva-Loëte, Yulia N Kalugina, Vincent Boudon, Mikhail A Buldakov, Victor N Cherepanov
- The Journal of chemical physics
- 2010

The interaction-induced dipole moment surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations R and configurations in the approximation of the rigid interacting molecules at the MP2 and CCSD(T) levels of theory using the correlation-consistent aug-cc-pVTZ basis set with the basis set superposition… (More)

- Mikhail A Buldakov, Victor N Cherepanov, Yulia N Kalugina, Natalia Zvereva-Loëte, Vincent Boudon
- The Journal of chemical physics
- 2010

The static polarizability surfaces of the van der Waals complex CH(4)-N(2) have been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out at the CCSD(T) and MP2 levels of the theory using the aug-cc-pVTZ basis set with the BSSE correction and… (More)

- Chanda-Malis Ouk, Natalia Zvereva-Loëte, Yohann Scribano, Béatrice Bussery-Honvault
- Journal of Computational Chemistry
- 2012

Multireference single and double configuration interaction (MRCI) calculations including Davidson (+Q) or Pople (+P) corrections have been conducted in this work for the reactants, products, and extrema of the doublet ground state potential energy surface involved in the N((2)D) + CH(4) reaction. Such highly correlated ab initio calculations are then… (More)

- Yulia N. Kalugina, Victor N. Cherepanov, Mikhail A. Buldakov, Natalia Zvereva-Loëte, Vincent Boudon
- Journal of Computational Chemistry
- 2012

The interaction potential energy and the interaction-induced dipole moment surfaces of the van der Waals C(2)H(4)-C(2)H(4) complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out using high-level ab initio theory with the… (More)

- Maxim Sanzharov, Maud Rotger, +4 authors Guy Weber
- The Journal of chemical physics
- 2012

The influence of an electric field of silicalite-1-zeolite on the FTIR vibrational absorption spectrum of ethylene has been simulated and compared to experimental spectra. The presence of silicalite-1 produces a global shift and a change of the structure of vibrational bands. To explain the global shift of the ν(12) band (CH(2) scissor mode) and therefore… (More)

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