# Locating transition states by quadratic image gradient descent on potential energy surfaces

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- Reply to â€˜â€˜Comment on â€˜Rotational energy surfaces and high-J eigenvalue structure of polyatomic moleculesâ€™ â€™â€™. Harter, William G. // Journal of Chemical Physics;5/1/1986, Vol. 84 Issue 9, p5218
Responds to a commentary on rotational energy surfaces and eigenvalue structure of polyatomic molecules. Discussion on different molecular symmetry labeling schemes; Modification of the conventional permutation-inversion scheme; Details of Pauli principle and Borde's spectra.

- Fermi resonances between CH stretching and bending vibrations in CHF3, CHCl3, and (CF3)3CH. Kauppi, Esa; Halonen, Lauri // Journal of Chemical Physics;6/15/1989, Vol. 90 Issue 12, p6980
A simple vibrational curvilinear internal coordinate Hamiltonian is used to account for Fermi resonance interactions between CH stretching and bending vibrations in CHF3, CHCl3, and (CF3)3CH. The eigenvalues of the Hamiltonian are obtained variationally with a Morse oscillator basis set for the...

- Comment on â€˜â€˜Rotational energy surfaces and high-J eigenvalue structure of polyatomic moleculesâ€™â€™. Natanson, Grigory A. // Journal of Chemical Physics;5/1/1986, Vol. 84 Issue 9, p5216
Comments on a study about rotational energy surface and eigenvalue structure of polyatomic molecules. Discussion on the symmetry analysis of spectral clusters; Information on the labeling of rotational wave functions of a molecule; Arguments on the artificial relabeling of rovibrational energy.

- Empirically fitting the potential energy curves for the X, B, and Bâ€™ double minimum and the D 2Î£+ states in CaH using united knowledge of CaH and CaD. Martin, H. // Journal of Chemical Physics;2/1/1988, Vol. 88 Issue 3, p1797
A set of potential energy curves was generated for the three lowest 2Î£+ states in CaH using a semiempirical model. Spectroscopic data from both CaH and CaD was used in a least-squares fit of potential energy parameters. Eigenvalues for vibrational motion in the resulting potentials were...

- Ab initio rovibrational spectroscopy of hydrogen sulfide. Tarczay, Gyo¨rgy; Csa´sza´r, Attila G.; Polyansky, Oleg L.; Tennyson, Jonathan // Journal of Chemical Physics;7/15/2001, Vol. 115 Issue 3
Potential energy hypersurfaces (PES) have been constructed for the ground electronic state of H[sub 2]S utilizing results from state-of-the-art ab initio quantum chemical methods, most notably higher-order coupled cluster theory employing (core-polarized) correlation-consistent basis sets. Small...

- Correct virial formulation in the isotropic periodic sum method. Hristov, Iordan H.; Paul, Reginald; Paddison, Stephen J. // Journal of Chemical Physics;10/28/2009, Vol. 131 Issue 16, p164103
The original formulation of the virial in the isotropic periodic sum (IPS) method assumes that the sphere defining the local region has a constant radius (the cutoff) independent of the system size. This assumption neglects a virial term originating from the separation between the local sphere...

- Singularities of Energy Surfaces under Non-Hermitian Perturbations. Kirillov, O. N.; Mailybaev, A. A.; Seyranian, A. P. // Doklady Physics;Nov2005, Vol. 50 Issue 11, p577
The article studies the singularities of energy surfaces under non-Hermitian perturbations. Singularities of the energy surfaces formed by the eigenvalues of the real symmetric and Germitian matrices depending on parameters under arbitrary complex perturbation. Using the theory of eigenvalue...

- A new time-dependent approach to the direct calculation of reaction rates. Manthe, Uwe // Journal of Chemical Physics;6/15/1995, Vol. 102 Issue 23, p9205
A wave packet dynamical approach to the direct calculation of the rate constant of a chemical reaction is presented. Based on the position-flux correlation function of Miller, Schwartz, and Tromp [J. Chem. Phys. 79, 4889 (1983)] a reaction rate operator is introduced, which can be viewed as the...

- Transition state theory, Siegert eigenstates, and quantum mechanical reaction rates. Seideman, Tamar; Miller, William H. // Journal of Chemical Physics;8/1/1991, Vol. 95 Issue 3, p1768
The â€˜â€˜goodâ€™â€™ action variables associated with a transition state (i.e., the saddle point of a potential energy surface), on which a general semiclassical transition state theory is based, are shown to be the semiclassical counterpart of the Siegert eigenvalues of the...