Time-squeezing and time-expanding transformations in harmonic force fields

Yue He; Reiichiro Kawai

doi:10.1063/5.0054330

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00785 ◽

2017 ◽

Vol 14 (1) ◽

pp. 274-281 ◽

Cited By ~ 17

Author(s):

Alice E. A. Allen ◽

Michael C. Payne ◽

Daniel J. Cole

Keyword(s):

Molecular Mechanics ◽

Force Fields ◽

Hessian Matrix ◽

Force Constants ◽

Harmonic Force

FSGO calculation of harmonic force fields of selected polyatomic hydrides

Chemical Physics Letters ◽

10.1016/0009-2614(76)85108-1 ◽

1976 ◽

Vol 40 (3) ◽

pp. 410-415 ◽

Cited By ~ 2

Author(s):

Andrew M. Semkow

Keyword(s):

Force Fields ◽

Harmonic Force

ChemInform Abstract: AN AB INITIO INVESTIGATION OF THE HARMONIC FORCE FIELDS AND VIBRATIONAL FREQUENCIES OF ETHYLENE AND CIS- AND TRANS-1,2-DIFLUOROETHYLENE

Chemischer Informationsdienst ◽

10.1002/chin.197941046 ◽

1979 ◽

Vol 10 (41) ◽

Author(s):

C. W. BOCK ◽

P. GEORGE ◽

M. TRACHTMAN

Keyword(s):

Ab Initio ◽

Force Fields ◽

Vibrational Frequencies ◽

Harmonic Force ◽

Cis And Trans

Harmonic force fields for CF3Cl, CF3Br, and CF3I

Journal of Molecular Spectroscopy ◽

10.1016/0022-2852(86)90185-2 ◽

1986 ◽

Vol 118 (2) ◽

pp. 500-506 ◽

Cited By ~ 4

Author(s):

John H. Carpenter ◽

John D. Muse ◽

John G. Smith ◽

Simon W. Walters ◽

David H. Whiffen

Keyword(s):

Force Fields ◽

Harmonic Force

Density Functional Investigation of Methoxy-Substitutedp-Benzoquinones: Conformational Analysis and Harmonic Force Fields of 2-Methoxy- and 2,3-Dimethoxy-1,4-benzoquinone

The Journal of Physical Chemistry ◽

10.1021/jp9609747 ◽

1996 ◽

Vol 100 (34) ◽

pp. 14549-14559 ◽

Cited By ~ 14

Author(s):

Marco Nonella ◽

Christof Brändli

Keyword(s):

Conformational Analysis ◽

Density Functional ◽

Force Fields ◽

Harmonic Force ◽

Functional Investigation

Harmonic Force Fields and Mean Amplitudes for Aluminum Trifluoride Monomer and Dimber

Spectroscopy Letters ◽

10.1080/00387017408067245 ◽

1974 ◽

Vol 7 (6) ◽

pp. 255-261 ◽

Cited By ~ 5

Author(s):

S. J. Cyvin

Keyword(s):

Force Fields ◽

Harmonic Force ◽

Aluminum Trifluoride

ChemInform Abstract: Combination of Theoretical ab Initio and Experimental Information To Obtain Reliable Harmonic Force Constants. Scaled Quantum Mechanical (SQM) Force Fields for Glyoxal, Acrolein, Butadiene, Formaldehyde, and Ethylene.

Chemischer Informationsdienst ◽

10.1002/chin.198409069 ◽

1984 ◽

Vol 15 (9) ◽

Author(s):

P. PULAY ◽

G. FORGARASI ◽

G. PONGOR ◽

J. E. BOGGS ◽

A. VARGHA

Keyword(s):

Ab Initio ◽

Force Fields ◽

Experimental Information ◽

Force Constants ◽

Quantum Mechanical ◽

Harmonic Force

Harmonic Force Fields and Mean Amplitudes for Metal Trihalide Monomers and Dimers: Symmetry Coordinates, Reanalysis of AlCl3

Spectroscopy Letters ◽

10.1080/00387017408067256 ◽

1974 ◽

Vol 7 (7) ◽

pp. 349-353 ◽

Cited By ~ 3

Author(s):

A. Phongsatha ◽

S. J. Cyvin

Keyword(s):

Force Fields ◽

Harmonic Force ◽

Symmetry Coordinates

Structures and harmonic force fields of 1,4-naphthoquinone and naphthalene: A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04390-x ◽

1996 ◽

Vol 362 (1) ◽

pp. 7-21 ◽

Cited By ~ 11

Author(s):

Marco Nonella

Keyword(s):

Density Functional ◽

Force Fields ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study

The vibrational spectra (100–1500 cm−1) of a series of bicyclo[3.2.1]octanes assigned by means of scaled 3-21G ab initio harmonic force fields

Canadian Journal of Chemistry ◽

10.1139/v93-080 ◽

1993 ◽

Vol 71 (4) ◽

pp. 578-609 ◽

Cited By ~ 2

Author(s):

Thomas Eggimann ◽

Nan Ibrahim ◽

R. Anthony Shaw ◽

Hal Wieser

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Force Fields ◽

Basis Set ◽

Average Error ◽

Field Scale ◽

Harmonic Force ◽

First Time ◽

Derivatives Of ◽

Phase Spectra

The infrared absorption (vapor phase and solution) and Raman (liquid phase) spectra of bicyclo[3.2.1]octane, 8-oxabicyclo[3.2.1]octane, 6-oxabicyclo[3.2.1]octane, 6,8-dioxabicyclo[3.2.1]octane, and the 7,7-dideutero-substituted derivatives of the last two compounds are reported in the region 100–1500 cm−1 for the first time. The vibrational spectra are assigned almost completely with the guidance of ab initio 3-21G geometries and scaled force fields. A total of 14 force-field scale facors are transferred from smaller molecules, predicting the frequencies with an average error of 7.6 cm−1 (1.2%) for 196 assigned transitions. After optimizing the factors in an overlay refinement involving all six molecules, the frequencies are within 5.7 cm−1 (0.75%) of experiment. The ab initio absorption and Raman intensities are calculated with the 3-21G basis set and are demonstrated to be of such accuracy as to be useful for the spectral assignments. These intensities are calculated with uniformly and nonuniformly scaled force fields and compared to the experimental spectra. The intensities derived from the latter force fields are superior, meaning that nonuniform scaling is preferable at this level of theory for both vibrational frequencies and normal mode descriptions.