Journal ArticleDOI
Franck–Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects
TLDR
In this paper, a multidimensional Franck-Condon factor including Duschinsky effects is used to simulate the photoelectron spectrum of the anion SO 2 -, and the theoretical spectra obtained by employing CCSD(T)/6-311+G(2d,p) values are in excellent agreement with the experiment.About:
This article is published in Chemical Physics.The article was published on 2005-07-18. It has received 8 citations till now.read more
Citations
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Journal ArticleDOI
Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors
TL;DR: The present approach renders most previous a priori selection schemes obsolete and has the potential to complement or even replace other approximate treatments.
Book ChapterDOI
Time‐Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems
Journal ArticleDOI
A general formula of two-dimensional Franck-Condon integral and the photoelectron spectroscopy of sulfur dioxide
TL;DR: In this article, a general formula of Franck-Condon integral for two-dimensional harmonic oscillators was derived taking into account the Duschinsky effect and applied to study the photoelectron spectroscopy of SO2 and SO 2 -.
Journal ArticleDOI
Formation and Characterization of the Uranyl–SO2 Complex, UO2(CH3SO2)(SO2)−
Yu Gong,John K. Gibson +1 more
TL;DR: The uranyl-SO(2) adduct was prepared and characterized by mass spectrometric studies as well as by density functional theory, suggesting that U(V) in UO(2)(CH(3)SO (2))(SO( 2))(-) is oxidized to the U(VI) state upon O( 2) substitution for SO(2).
Journal ArticleDOI
Probing the molecular structure and properties of neutral and anionic ground states of SO2 and CO2
TL;DR: In this paper, the structures of SO2, SO2−, CO2 and CO2− were computed using the infinite-order coupled-cluster method with all singles and doubles and non-iterative inclusion of triple excitations (CCSD) up to the second order (MP2).
References
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Journal ArticleDOI
Tables of molecular vibrational frequencies. Consolidated volume II
TL;DR: The compilations of fundamental vibrational frequencies of molecules previously published as Tables of Molecular Vibrational Frequencies Part 5, Part 6, Part 7, and Part 8, which appeared in the Journal of Physical and Chemical Reference Data in 1972, 1973, and 1974, have been revised as mentioned in this paper.
Journal ArticleDOI
Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements
TL;DR: The 3-21G split-valence basis set for second-row elements has been supplemented with functions of d-type symmetry in this article, which yields molecular properties that are uniformly close to those obtained with the much larger 6-31G* representation.
Journal ArticleDOI
Franck—Condon Factors for Polyatomic Molecules
T. E. Sharp,H. M. Rosenstock +1 more
TL;DR: In this article, general expressions for most transitions of polyatomic molecules (including transitions between linear and bent configurations) in the harmonic oscillator approximation are derived for the transition between linear, symmetric, triatomic initial and final states.
Journal ArticleDOI
Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle
TL;DR: In this paper, the Franck-Condon factor for two-dimensional harmonic oscillator wave functions is expressed in terms of the Hermite polynomials of several variables.