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Vibronic interaction in CO 3 − photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/C9CP01352K· OSTI ID:1506717
 [1];  [2];  [3];  [4];  [5];  [6]
  1. Department of Chemistry, Carleton University, Ottawa, Canada, Department of Chemistry and Biomolecular Sciences
  2. Department of Chemistry, University of Florida, Gainesville, USA
  3. Department of Chemistry, Queen's University, Kingston, Canada
  4. Department of Chemistry, Pennsylvania State University, State College, USA
  5. Pacific Northwest National Laboratory, Richland, USA
  6. Department of Chemistry, Carleton University, Ottawa, Canada
+ Show Author Affiliations

Expansion formalisms for trigonal Jahn–Teller and pseudo-Jahn–Teller vibronic Hamiltonians are developed and used to study and correctly interpret the photoelectron spectrum of CO 3 − .

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI ID:
1506717
Alternate ID(s):
OSTI ID: 1571281
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 17 Vol. 21; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (65)

Identification of the D3h Isomer of Carbon Trioxide (CO3) and Its Implications for Atmospheric Chemistry journal October 2006
Quasi-degenerate perturbation theory withgeneral multiconfiguration self-consistent field reference functions journal June 2002
The multi-configurational time-dependent Hartree approach journal January 1990
Remote sounding of the Martian dust from ISO spectroscopy in the bands journal January 2002
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets journal January 2000
Towards a higher-order description of Jahn–Teller coupling effects in molecular spectroscopy: The state of NO3 journal May 2008
Jahn–Teller and spin–orbit coupling effects in transition-metal trifluorides journal August 2011
On the Jahn–Teller effect in the X ∼ 2 E electronic ground state of CH3F+ journal January 2017
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited journal June 2018
General formalism of vibronic Hamiltonians for tetrahedral and octahedral systems: Problems that involve A-type states and a-type vibrations journal November 2018
Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions journal July 2007
On the formation of higher carbon oxides in extreme environments journal November 2008
High-order expansion of T2×e Jahn–Teller potential-energy surfaces in tetrahedral systems journal July 2010
Quantifying the effects of higher order coupling terms on fits using a second order Jahn-Teller Hamiltonian journal January 2018
The Jahn–Teller Effect book January 2006
Geometric Phase Effects in Nonadiabatic Dynamics near Conical Intersections journal June 2017
General Formalism of Vibronic Hamiltonians for Tetrahedral and Octahedral Systems: Problems That Involve T , E States and t , e Vibrations journal September 2017
Pseudo-Jahn–Teller Effect—A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids journal January 2013
Combined Jahn−Teller and Pseudo-Jahn−Teller Effect in the CO 3 Molecule: A Seven-State Six-Mode Problem journal August 2009
Electronic Structure of Carbon Trioxide and Vibronic Interactions Involving Jahn−Teller States journal August 2007
Observation of a mass independent oxygen isotopic composition in terrestrial stratospheric CO 2 , the link to ozone chemistry, and the possible occurrence in the Martian atmosphere journal February 1995
Negative ion photoelectron spectroscopy confirms the prediction that D 3h carbon trioxide (CO 3 ) has a singlet ground state journal January 2016
Revisiting the (E + A) ⊗ (e + a) problems of polyatomic systems with trigonal symmetry: general expansions of their vibronic Hamiltonians journal January 2017
On the higher-order T 2 ⊗ (e + t 2 ) Jahn–Teller coupling effects in the photodetachment spectrum of the alanate anion (AlH 4 − ) journal January 2018
General formalism for vibronic Hamiltonians in tetragonal symmetry and beyond journal January 2018
On the vibronic level structure in the NO3 radical : Part III. Observation of intensity borrowing via ground state mixing journal January 2009
The direct calculation of diabatic states based on configurational uniformity journal January 2001
Direct diabatization of electronic states by the fourfold way. II. Dynamical correlation and rearrangement processes journal September 2002
Effects of higher order Jahn-Teller coupling on the nuclear dynamics journal March 2004
Infrared Spectrum and Structure of the Species CO 3 journal February 1971
Reaction of O( 1 D ) with CO 2 at Low Temperatures journal September 1967
Some Photochemical Reactions of O 3 in the Gas Phase journal January 1962
Higher order (A+E)⊗e pseudo-Jahn–Teller coupling journal May 2005
Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions journal January 2006
Photoionization-induced dynamics of ammonia: Ab initio potential energy surfaces and time-dependent wave packet calculations for the ammonia cation journal June 2006
On the vibronic level structure in the NO3 radical. I. The ground electronic state journal April 2007
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples journal December 2007
High-order expansion of T2×t2 Jahn–Teller potential-energy surfaces in tetrahedral molecules journal April 2010
The Jahn-Teller effect in CH 3 Cl +(X̃E2): A combined high-resolution experimental measurement and ab initio theoretical study journal February 2012
Ab initio study of dynamical E × e Jahn-Teller and spin-orbit coupling effects in the transition-metal trifluorides TiF 3 , CrF 3 , and NiF 3 journal February 2012
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei journal March 1979
Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal December 1982
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Examination of the 2 A ’ 2 and 2 E ‘ states of NO 3 by ultraviolet photoelectron spectroscopy of NO − 3 journal February 1991
Vibronic interactions in the NO 3 radical journal July 1991
Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction journal February 1992
A quantum chemical determination of diabatic states journal September 1993
Geometric phase effects and wave packet dynamics on intersecting potential energy surfaces journal December 1995
Geometric phases and quantum dynamics in spin–orbit coupled systems journal January 1998
Pseudo Jahn-Teller coupling in trioxides XO 3 (0,1,−1) with 22 and 23 valence electrons journal May 2013
Ozone and carbon trioxide synthesis by low energy ion implantation onto solid carbon dioxide and implications to astrochemistry journal August 2013
Full-dimensional diabatic potential energy surfaces including dissociation: The 2 E ″ state of NO 3 journal June 2014
Block diagonalization of the equation-of-motion coupled cluster effective Hamiltonian: Treatment of diabatic potential constants and triple excitations journal June 2014
Model space diabatization for quantum photochemistry journal February 2015
Jet cooled cavity ringdown spectroscopy of the A˜2E″←X˜2A2′ transition of the NO 3 radical journal May 2015
Quantum dynamics on a three-sheeted six-dimensional ab initio potential-energy surface of the phosphine cation: Simulation of the photoelectron spectrum and the ultrafast radiationless decay dynamics journal November 2015
A simple quasi-diabatization scheme suitable for spectroscopic problems based on one-electron properties of interacting states journal February 2016
Vibronic eigenstates and the geometric phase effect in the 2 E″ state of NO 3 journal January 2017
A diabatization protocol that includes spin-orbit coupling journal April 2017
On the vibronic level structure in the NO 3 radical: II. Adiabatic calculation of the infrared spectrum journal April 2009
Quantal Phase Factors Accompanying Adiabatic Changes journal March 1984
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Berry’s geometrical phase and the sequence of states in the Jahn-Teller effect journal February 1987
Multiconical Intersections and Nondegenerate Ground State in E ⊗ e Jahn-Teller Systems journal October 1999
THE PHOTOLYSIS OF CO 2 AT 1 470 Å journal August 1966

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