Anab initio potential energy surface and dynamics calculations for vibrational excitation of I2 by He

Autor:	David W. Schwenke, Donald G. Truhlar, Franklin B. Brown
Rok vydání:	1985
Předmět:	Elastic scattering Chemistry Scattering Gaussian orbital Potential energy surface Ab initio Chiropractics Electronic structure Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Configuration interaction Basis set
Zdroj:	Theoretica Chimica Acta. 68:23-44
ISSN:	1432-2234 0040-5744
DOI:	10.1007/bf00698749
Popis:	We present newab initio calculations of the interaction potential and the elastic and inelastic cross sections for He scattering by I2. The electronic structure calculations of the interaction potential are based on an extensive one-electron basis set (triple zeta plus ad set on each I, ans function plus ap set at the I2 bond center, and quadruple zeta plus twop sets on He), a two-configuration-SCF orbital set, and a configuration interaction calculation based on all single and double excitations out of the two-configuration reference space. The calculations are performed at 16He-I2 distances for nine combinations of I2 vibrational displacement and orientation. A new form of analytic representation is presented that is particularly well suited to efficient and accurate fitting ofab initio interaction potentials that include vibrational displacements. Scattering calculations are performed by the vibrational close-coupling, rotational-infinite-order-sudden approximation with a converged vibrational basis.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d43c344db8ca839e15a12bdad4b4a63c https://doi.org/10.1007/bf00698749 Zobrazit plný text záznamu Full text from SpringerLink