Decoupled coordinates for precise molecular vibrational analysis by vibrational self-consistent-field and vibrational configuration interaction methods
نویسندگان
چکیده
منابع مشابه
Vibrational structure theory: new vibrational wave function methods for calculation of anharmonic vibrational energies and vibrational contributions to molecular properties.
A number of recently developed theoretical methods for the calculation of vibrational energies and wave functions are reviewed. Methods for constructing the appropriate quantum mechanical Hamilton operator are briefly described before reviewing a particular branch of theoretical methods for solving the nuclear Schrödinger equation. The main focus is on wave function methods using the vibrationa...
متن کاملOptimization of vibrational coordinates
The enormous progress made in recent years in the techniques for detecting and analysing highly excited vibrational states of polyatomic molecules has prompted development of theoretical quantum mechanical methods to determine and characterize these states. A number of techniques, both approximate and exact, have been proposed for solving the vibrational Schro dinger equation and special atten...
متن کاملThe Correlation between Molecular Graph Properties and Vibrational Frequencies
It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...
متن کاملVibrational coherence transfer in an electronically decoupled molecular dyad
The ring opening of a dithienylethene photoswitch incorporated in a bridged boron-dipyrromethene - dithienylethene molecular dyad was investigated with ultrafast spectroscopy. Coherent vibrations in the electronic ground state of the boron-dipyrromethene are triggered after selective photoexcitation of the closed dithienylethene indicating vibrational coupling although the two moieties are elec...
متن کاملDetermination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates
An analytical set of field-induced coordinates ~FICs! is defined. It is shown that, instead of 3N 26 normal coordinates, a relatively small number of FICs is sufficient to describe the vibrational polarizability and hyperpolarizabilities due to nuclear relaxation. The fact that the number of FICs does not depend upon the size of the molecule leads to computational advantages. A method is provid...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Chemical Physics Letters: X
سال: 2019
ISSN: 2590-1419
DOI: 10.1016/j.cpletx.2019.100010