Quantum rotational states of PF3 molecule pair on Ru(001) surface

Autor:	H. Kaji, Akio Yoshimori, K. Kakitani
Rok vydání:	2001
Předmět:	Chemistry Ab initio Rotational transition Surfaces and Interfaces Condensed Matter Physics Molecular physics Surfaces Coatings and Films Ab initio quantum chemistry methods Potential energy surface Materials Chemistry Molecule Physical chemistry Molecular orbital Hexagonal lattice Quantum
Zdroj:	Surface Science. 493:305-313
ISSN:	0039-6028
DOI:	10.1016/s0039-6028(01)01235-3
Popis:	The azimuthal angular distribution of PF 3 molecules on Ru(0 0 1) could be semi-quantitatively explained down to a temperature of 20 K by considering that the molecules form a classical gear network on a triangular lattice under the influence of a simple model potential. The limitations of such a treatment are clarified by analysing the quantum rotational states of a PF 3 molecule pair on Ru(0 0 1). The quantum rotational states are calculated numerically on an adiabatic potential energy surface obtained through ab initio molecular orbital (MO) calculations. The temperature at which the quantum effects become appreciable is estimated. The quality of the simple model potential is also examined in comparison with the potential obtained through MO calculations.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::531d46b9d38a98a752d6139837e06516 https://doi.org/10.1016/s0039-6028(01)01235-3 Zobrazit plný text záznamu Full Text from ScienceDirect