[图书][B] Conical intersections: electronic structure, dynamics & spectroscopy

W Domcke, H Koppel, DR Yarkony - 2004 - books.google.com
It is widely recognized nowadays that conical intersections of molecular potential-energy
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …

Born–Oppenheimer approximation and beyond

LS Cederbaum - Conical Intersections: Electronic Structure …, 2004 - World Scientific
The purpose of this review article is to present a comprehensive account of what is generally
known as the Born–Oppenheimer approximation, its meaning, its implications, its properties …

The photodissociation threshold of NO2: Precise determination of its energy and density of states

R Jost, J Nygård, A Pasinski, A Delon - The Journal of chemical …, 1996 - pubs.aip.org
The photodissociation of the NO2 molecule just above the threshold is now well
documented. 1–5 These studies bridge the gap between the spectroscopy of bound states …

Thermochemistry and electronic structure of the pyrrolyl radical

AJ Gianola, T Ichino, RL Hoenigman… - The Journal of …, 2004 - ACS Publications
The 364-nm photoelectron spectrum of pyrrolide anion, prepared by deprotonation of
pyrrole, has been measured. The electron affinity (EA) of pyrrolyl radical has been …

Abinitio study of NO2. V. Nonadiabatic vibronic states and levels of the 2A1/Ã2B2 conical intersection

E Leonardi, C Petrongolo, G Hirsch… - The Journal of chemical …, 1996 - pubs.aip.org
We have computed 1500 nonadiabatic levels of the X̃ 2 A 1/Ã 2 B 2 conical intersection of
NO2, up to 18 700 cm− 1. By using a bond lengths–bond angle Hamiltonian, the molecular …

Laser induced dispersed fluorescence spectroscopy of 107 vibronic levels of ranging from 12 000 to 17 600 cm−1

A Delon, R Jost, M Jacon - The Journal of Chemical Physics, 2001 - pubs.aip.org
We report the laser induced dispersed fluorescence spectra (LIDFS) of NO 2 recorded when
exciting 107 vibronic levels lying between 11 961 and 17 627 cm− 1. These levels result …

Unimolecular dissociation of I. Classical trajectory and statistical calculations on a global potential energy surface

SY Grebenshchikov, C Beck, H Flöthman… - The Journal of …, 1999 - pubs.aip.org
The title reaction is examined with classical and statistical (RRKM, SACM) mechanics on an
ab initio three-dimensional global potential energy surface of the lowest adiabatic electronic …

Unimolecular decomposition of NO3: The NO+ O2 threshold regime

K Mikhaylichenko, C Riehn, L Valachovic… - The Journal of …, 1996 - pubs.aip.org
Polyatomic molecules and radicals that exhibit a breakdown of the Born–Oppenheimer
approximation and have alternative pathways for unimolecular decay are of great interest in …

Absorption cross section of by the reflection method from ab initio calculations involving the three low lying electronic states

J Liévin, A Delon, R Jost - The Journal of chemical physics, 1998 - pubs.aip.org
The potential energy surfaces of the three low lying electronic states of NO 2, namely the X̃ 2
A 1, Ã 2 B 2, and B̃ 2 B 1 states, and the transition dipole moment surfaces between the …

Bose statistics triangle rule model for intramolecular vibrational energy redistribution

M Gruebele - The Journal of Physical Chemistry, 1996 - ACS Publications
By treating the harmonic basis quanta of a vibrationally excited molecule as a Bose gas, we
derive a statistical vibrational triangle rule local random matrix model (BSTR) for the …