4.6 Article

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections

Related references

Note: Only part of the references are listed.
Review Chemistry, Multidisciplinary

The Importance of Motions that Accompany Those Occurring Along the Reaction Coordinate

Jeffrey R. Reimers

AUSTRALIAN JOURNAL OF CHEMISTRY (2015)

Article Chemistry, Physical

Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model

Jeffrey R. Reimers et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy

Laura K. McKemmish et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Benchmarking the Lithium-Thiophene Complex

Michael E. Harding et al.

CHEMPHYSCHEM (2013)

Article Chemistry, Physical

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction

Lorenz S. Cederbaum

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Nonadiabaticity in a Jahn-Teller system probed by absorption and resonance Raman scattering

K. Pae et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Article Chemistry, Physical

Long-range asymptotic expansion of the diagonal Born-Oppenheimer correction

Michal Przybytek et al.

CHEMICAL PHYSICS (2012)

Review Chemistry, Multidisciplinary

Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born-Oppenheimer Paradigm

Takehiro Yonehara et al.

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Calibration-quality adiabatic potential energy surfaces for H3+ and its isotopologues

Michele Pavanello et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

N(4S/2D)+N2: Accurate ab initio-based DMBE potential energy surfaces and surface-hopping dynamics

B. R. L. Galvao et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Non-adiabatic molecular dynamics with complex quantum trajectories. I. The diabatic representation

Noa Zamstein et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

Kenichiro Saita et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence

Brian R. Landry et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Enhanced photoswitching of bridged azobenzene studied by nonadiabatic ab initio simulation

Marcus Boeckmann et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction

Ali Abedi et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

On the quantum theory of molecules

Brian T. Sutcliffe et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Perspective: Nonadiabatic dynamics theory

John C. Tully

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Taming the low-lying electronic states of FeH

Nathan J. DeYonker et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Quantum effects in biological electron transfer

Aurelien de la Lande et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Computational studies of photophysical properties of porphin, tetraphenylporphyrin and tetrabenzoporphyrin

Rashid R. Valiev et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

High-level ab initio potential energy surfaces and vibrational energies of H2CS

Andrey Yachmenev et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

Laura K. McKemmish et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Accurate Vibrational Frequencies of Borane and Its Isotopologues

Patrick Meier et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Chemistry, Multidisciplinary

Transmission Coefficients for Chemical Reactions with Multiple States: Role of Quantum Decoherence

Aurelien de la Lande et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)

Review Chemistry, Physical

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

Troy Van Voorhis et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

Review Chemistry, Physical

Fluctuations in Biological and Bioinspired Electron-Transfer Reactions

Spiros S. Skourtis et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

Article Chemistry, Physical

Electron transfer in biological systems

Sven Larsson

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Physical

An unusually large nonadiabatic error in the BNB molecule

John F. Stanton

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

Amir Karton et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

The barrier height, unimolecular rate constant, and lifetime for the dissociation of HN2

Ugur Bozkaya et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

Peter Politzer et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

Article Optics

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representations

Jerome Loreau et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2010)

Article Chemistry, Physical

Symmetry forbidden vibronic spectra and internal conversion in benzene

Jun Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Physics, Multidisciplinary

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

Ali Abedi et al.

PHYSICAL REVIEW LETTERS (2010)

Article Chemistry, Physical

Nonadiabatic corrections to rovibrational levels of H2

Krzysztof Pachucki et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Review Chemistry, Physical

Quasidiabatic states described by coupled-cluster theory

Takatoshi Ichino et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Editorial Material Chemistry, Physical

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane

Rosendo Valero et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Physics, Multidisciplinary

Hund's Paradox and the Collisional Stabilization of Chiral Molecules

Johannes Trost et al.

PHYSICAL REVIEW LETTERS (2009)

Article Chemistry, Physical

Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics

Shu Chun Cheng et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Review Chemistry, Physical

The vibronic level structure of the cyclopentadienyl radical

Takatoshi Ichino et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Adiabatic corrections to density functional theory energies and wave functions

Jose R. Mohallem et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

Article Chemistry, Multidisciplinary

Polarization energies in oligoacene semiconductor crystals

Joseph E. Norton et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

Article Multidisciplinary Sciences

Towards a comprehensive model for the electronic and vibrational structure of the Creutz-Taube ion

Jeffrey R. Reimers et al.

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2008)

Article Chemistry, Multidisciplinary

PS13:: An open-source ab initio electronic structure package

T. Daniel Crawford et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Physical

Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction

Attila Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Which masses are vibrating or rotating in a molecule?

Werner Kutzelnigg

MOLECULAR PHYSICS (2007)

Article Chemistry, Physical

Photoinduced electron transfer in a beta,beta '-pyrrolic fused ferrocene-(zinc porphyrin)-fullerene

David Curiel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

Review Chemistry, Multidisciplinary

Charge transport in organic semiconductors

Veaceslav Coropceanu et al.

CHEMICAL REVIEWS (2007)

Article Chemistry, Physical

Dynamics of nonadiabatic chemical reactions

Hiroki Nakamura

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Chemistry, Inorganic & Nuclear

Excited-state mixed valence in transition metal complexes

Edward A. Plummer et al.

INORGANIC CHEMISTRY (2006)

Review Chemistry, Multidisciplinary

Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions

Jingzhi Pu et al.

CHEMICAL REVIEWS (2006)

Article Chemistry, Physical

Electronic decoherence time for non-Born-Oppenheimer trajectories

AW Jasper et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Decoherence effects in reactive scattering

HY Han et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Non-Born-Oppenheimer trajectories with self-consistent decay of mixing

CY Zhu et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Ab initio calculations of coupled potential energy surfaces for the Cl(P-2(3/2),P-2(1/2))+H-2 reaction

G Capecehi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation

EF Valeev et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Materials Science, Multidisciplinary

Exact solutions for the two-site Holstein model

RS Han et al.

PHYSICAL REVIEW B (2002)

Article Chemistry, Physical

Properties of nonadiabatic couplings and the generalized Born-Oppenheimer approximation

BK Kendrick et al.

CHEMICAL PHYSICS (2002)

Article Multidisciplinary Sciences

A microscopic basis for the global appearance of energy landscapes

DJ Wales

SCIENCE (2001)

Review Chemistry, Multidisciplinary

Modern aspects of the Jahn-Teller effect theory and applications to molecular problems

IB Bersuker

CHEMICAL REVIEWS (2001)

Article Chemistry, Physical

Complete electron nuclear dynamics

E Deumens et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

The low-lying excited states of pyridine

ZL Cai et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)