Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular …
JW McIver Jr, A Komornicki - Journal of the American Chemical …, 1972 - ACS Publications
A method for locating and identifying transition states for systems with many degrees of
freedom is de-scribed. The principle feature of the method is the location of saddle points on …
freedom is de-scribed. The principle feature of the method is the location of saddle points on …
Orbital Symmetry Control of Chemical Reactions: The tendency to maintain bonding governs the complex motions of molecules in the course of reaction.
R Hoffmann, RB Woodward - Science, 1970 - science.org
The question of concertedness arises whenever more than one bond is broken or formed in
the course of a chemical reaction. For each of the three cases illustrated below a concerted …
the course of a chemical reaction. For each of the three cases illustrated below a concerted …
[BOOK][B] Lasers and chemical change
A Ben-Shaul, Y Haas, RD Levine, KL Kompa… - 1981 - Springer
The dictionary defines laser as a. device for the amplification of light. Clearly there is more to
it since the acronym itself stands for light amplification by stimulated emission of radiation …
it since the acronym itself stands for light amplification by stimulated emission of radiation …
Quantum chemistry by random walk: H4 square
JB Anderson - International Journal of Quantum Chemistry, 1979 - Wiley Online Library
The random‐walk method of solving the Schrödinger equation is applied to the 1B1g and
1B2g states of the H4 square with side length 2.4 au The results provide an independent …
1B2g states of the H4 square with side length 2.4 au The results provide an independent …
Molecular Beam Kinetics: Four‐Atom Collision Complexes in Exchange Reactions of CsCl with KCl and KI
WB Miller, SA Safron, DR Herschbach - The Journal of Chemical …, 1972 - pubs.aip.org
Angular distributions of scattering from crossed molecular beams have been measured for
CsCl+ KCl and CsCl+ KI and velocity distributions for the latter case. The parent beam …
CsCl+ KCl and CsCl+ KI and velocity distributions for the latter case. The parent beam …
Intermolecular forces
AD Buckingham - Pure and Applied Chemistry, 1970 - degruyter.com
INTERMOLECULAR FORCES Page 1 INTERMOLECULAR FORCES AD BUCKINGHAM
University Chemical Laboratory, Cambridge, England ABSTRACT The generalnature …
University Chemical Laboratory, Cambridge, England ABSTRACT The generalnature …
Reaction paths on the H4 potential energy surface
DM Silver, RM Stevens - The Journal of Chemical Physics, 1973 - pubs.aip.org
Portions of the electronic potential energy surface corresponding to various nuclear
geometries of the H4 molecular system have been studied. The variational calculations …
geometries of the H4 molecular system have been studied. The variational calculations …
The homogeneous gas phase H2D2 metathesis at room temperature: Reaction induced by specific vibrational excitation
SH Bauer, DM Lederman, EL Resler Jr… - … Journal of Chemical …, 1973 - Wiley Online Library
We have demonstrated that reactions for which substantial activation energies are needed
can be induced to occur at room temperature via specific vibrational excitation. Indeed, the …
can be induced to occur at room temperature via specific vibrational excitation. Indeed, the …
Applications of qualitative molecular orbital theory
BM Gimarc - Accounts of Chemical Research, 1974 - ACS Publications
Much information of chemical interest can be ob-tained from molecular orbital (MO) theory
without resort to any calculations at all. Considerations of symmetry properties, nodal …
without resort to any calculations at all. Considerations of symmetry properties, nodal …
Linear Symmetric H4
CF Bender, HF Schaefer III - The Journal of Chemical Physics, 1972 - pubs.aip.org
Ab initio calculations have been carried out for the lowest Σ g+ 1 state of H4. A contracted
Gaussian basis set of two s and one p functions centered on each atom was used. Self …
Gaussian basis set of two s and one p functions centered on each atom was used. Self …