Empirical potential energy surface for Ar⋅SH/D and Kr⋅SH/D

Autor:	Xudong T. Wu, Christopher C. Carter, Edward F. Hayes, Terry A. Miller, Prakashan P. Korambath
Rok vydání:	1997
Předmět:	Chemistry General Physics and Astronomy Potential energy Lanczos resampling symbols.namesake Excited state Potential energy surface symbols Physical and Theoretical Chemistry Atomic physics van der Waals force Hamiltonian (quantum mechanics) Wave function Eigenvalues and eigenvectors
Zdroj:	The Journal of Chemical Physics. 107:3460-3470
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.474685
Popis:	Experimental data from vibrationally and rotationally resolved laser induced fluorescence experiments have been used to produce potential energy surfaces (PES) for the excited A 2Σ+ states of the Ar⋅SH and Kr⋅SH van der Waals complexes. This was done using a potential energy functional form first suggested by Bowman and co-workers [J. Phys. Chem. 94, 2226, 8858 (1990); Chem. Phys. Lett. 189, 487 (1992)] for Ar⋅OH/D. A discrete variable representation (DVR) of the vibration–rotation Hamiltonian was used in combination with the implicitly restarted Lanczos method and sequential diagonalization truncation (SDT) of the DVR Hamiltonian. This approach takes advantage of the sparseness of the DVR Hamiltonian and the reduced order of the SDT representation. This combination of methods greatly reduces the amount of computational time needed to determine the eigenvalues of interest. This is important for the determination of the PES that results from minimizing the difference between the experimental and theoretica...
Databáze:	OpenAIRE
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