[图书][B] Molecular symmetry and spectroscopy
The first edition, by PR Bunker, published in 1979, remains the sole textbook that explains
the use of the molecular symmetry group in understanding high resolution molecular …
the use of the molecular symmetry group in understanding high resolution molecular …
A random-sampling high dimensional model representation neural network for building potential energy surfaces
S Manzhos, T Carrington - The Journal of chemical physics, 2006 - pubs.aip.org
We combine the high dimensional model representation (HDMR) idea of Rabitz and co-
workers [J. Phys. Chem. 110, 2474 (2006)] with neural network (NN) fits to obtain an …
workers [J. Phys. Chem. 110, 2474 (2006)] with neural network (NN) fits to obtain an …
Total internal partition sums for molecular species in the 2000 edition of the HITRAN database
J Fischer, RR Gamache, A Goldman… - Journal of Quantitative …, 2003 - Elsevier
Total internal partition sums (TIPS) are calculated for all molecular species in the 2000
HITRAN database. In addition, the TIPS for 13 other isotopomers/isotopologues of ozone …
HITRAN database. In addition, the TIPS for 13 other isotopomers/isotopologues of ozone …
A nested molecule-independent neural network approach for high-quality potential fits
It is shown that neural networks (NNs) are efficient and effective tools for fitting potential
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …
The 1997 spectroscopic GEISA databank
N Jacquinet-Husson, E Arie, J Ballard, A Barbe… - Journal of Quantitative …, 1999 - Elsevier
The current version GEISA-97 of the computer-accessible database system GEISA (Gestion
et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of …
et Etude des Informations Spectroscopiques Atmosphériques: Management and Study of …
6D vibrational quantum dynamics: Generalized coordinate discrete variable representation and (a) diabatic contraction
D Luckhaus - The Journal of Chemical Physics, 2000 - pubs.aip.org
A new discrete variable representation (DVR) in generalized vibrational coordinates is
proposed together with a new mixed diabatic/adiabatic contraction technique for the …
proposed together with a new mixed diabatic/adiabatic contraction technique for the …
Rotating full-and reduced-dimensional quantum chemical models of molecules
A flexible protocol, applicable to semirigid as well as floppy polyatomic systems, is
developed for the variational solution of the rotational–vibrational Schrödinger equation. The …
developed for the variational solution of the rotational–vibrational Schrödinger equation. The …
A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide
We report calculations of the electronic ground state potential energy surface (PES) of
hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom …
hydrogen peroxide covering, in an almost global fashion, all six internal degrees of freedom …
[HTML][HTML] Fast quasi-centroid molecular dynamics
T Fletcher, A Zhu, JE Lawrence… - The Journal of Chemical …, 2021 - pubs.aip.org
We describe a fast implementation of the quasi-centroid molecular dynamics (QCMD)
method in which the quasi-centroid potential of mean force is approximated as a separable …
method in which the quasi-centroid potential of mean force is approximated as a separable …
Potential Energy Surface and Vibrational− Rotational Energy Levels of Hydrogen Peroxide
J Koput, S Carter, NC Handy - The Journal of Physical Chemistry …, 1998 - ACS Publications
The six-dimensional potential energy surface of hydrogen peroxide, H2O2, has been
determined from large-scale ab initio calculations using the coupled-cluster method, CCSD …
determined from large-scale ab initio calculations using the coupled-cluster method, CCSD …