Ab initiorovibrational spectra of ,BeHD2+and

Autor:	Ellak I. von Nagy-Felsobuki, Alister J. Page
Rok vydání:	2007
Předmět:	Chemistry Biophysics Ab initio Rotational–vibrational spectroscopy Condensed Matter Physics Bond length Dipole symbols.namesake Potential energy surface symbols Physical and Theoretical Chemistry Atomic physics Ground state Hamiltonian (quantum mechanics) Molecular Biology Ansatz
Zdroj:	Molecular Physics. 105:2527-2539
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268970701551872
Popis:	An IC-MRCI ansatz has been used in conjunction with augmented quadruple-ζ basis sets to construct an 89-point potential energy surface of the ground electronic state of . The equilibrium structure was predicted to be of C2v symmetry, possessing Be–H bond lengths of 1.609 A and a H–Be–H bond angle of 29.4°. A rational Pade analytical function was fitted to the discrete IC-MRCI grid yielding a value of 5.20 cm−1. It was embedded in the t-coordinate Eckart–Watson Hamiltonian to calculate vibrational and rovibrational wave functions. For the vibrational ground state, the vibration-averaged bond lengths and angle were 1.647 A and 29.2°, respectively. An embedded analytical IC-MRCI dipole moment function fitted to 73 discrete points was transformed to the space-fixed frame. Rovibrational radiative properties were calculated using this surface in conjunction with a novel integration scheme.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::503afdff6f0026042e3fe1c56711d266 https://doi.org/10.1080/00268970701551872 Zobrazit plný text záznamu