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Title:Ab Initio simulation of the photoelectron spectrum for methoxy radical
Author(s):Stanton, John F.
Contributor(s):Neumark, Daniel; Ichino, Takatoshi; Kim, Jongjin B.; Weichman, Marissa L.; Cheng, Lan
Abstract:A theoretical simulation of the photoelectron spectrum for the ground state of methoxy radical is reported based on the quasidiabatic model Hamiltonian originally proposed by K\"oppel, Domcke, and Cederbaum. The parameters in the model Hamiltonian have been obtained from ab initio coupled-cluster calculations. The linear and quadratic force constants have been calculated using equation-of-motion coupled-cluster ionization potential method with the singles, doubles, and triples (EOMIP-CCSDT) truncation scheme together with atomic natural orbital basis sets of triple-zeta quality (ANO1). The cubic and quartic force constants have been obtained from EOMIP-CCSD calculations with ANO basis sets of double-zeta quality (ANO0), and the spin-orbit coupling constant has been computed at the EOMIP-CCSD/pCVTZ level. The nuclear Schroedinger equation has been solved using the Lanzcos algorithm to obtain vibronic energy levels as well as the corresponding intensities. The simulated spectrum compares favorably with the recent high-resolution slow electron velocity-map imaging experiment for vibronic levels up to 2000 cm$^{-1}$.
Issue Date:23-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:Conference Paper / Presentation
Date Available in IDEALS:2016-01-05

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