Zobrazeno 1 - 10
of 373
pro vyhledávání: '"Nicholas C. Handy"'
Autor:
Nicholas C. Handy, D.C. Clary
A variational Hylleraas-type wavefunction yielding an energy of −8.0630 hartree (≈91% of the correlation energy) is reported for the lithium hydride molecule at the equilibrium bond distance. The correlation of the electrons in both the core and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2293f793bded0521a06d4324b4eb2e9
https://ora.ox.ac.uk/objects/uuid:21a2c52f-e67d-401b-9da7-63f525cd9584
https://ora.ox.ac.uk/objects/uuid:21a2c52f-e67d-401b-9da7-63f525cd9584
Publikováno v:
Molecular Physics. 110:775-781
MULTIMODE calculations of low-lying rovibrational energies are reported for C2H4 and C2D4 for total angular momentum J = 0 and 1. The calculations are compared with recent benchmark ones for C2H4 J = 0 [G. Avila and T. Carrington, Jr. J. Chem. Phys.
Publikováno v:
International Journal of Quantum Chemistry. 111:563-569
The nature of exchange, dynamic correlation (DC) and left-right correlation (LRC) is considered in density functional theory and wavefunction-based quantum chemistry. The presence of LRC in approximate exchange density functionals is highlighted and
Publikováno v:
Molecular Physics. 107:727-737
We have introduced the theory of the Reaction Path Hamiltonian into the variational scheme MULTIMODE, for the calculation of vibrational energy levels of polyatomic molecules which have a single large amplitude motion (for which the classic example i
Autor:
Nicholas C. Handy
Publikováno v:
Molecular Physics. 107:721-726
In Density Functional Theory (DFT) the exchange-correlation functional is often written as a sum of exchange and correlation parts. We give reasons for thinking that OPTX is a very good exchange functional. We ask the question ‘what is the equivale
Autor:
Nicholas C. Handy
Publikováno v:
Theoretical Chemistry Accounts. 123:165-169
The purpose of this presentation is to show the importance of the Colle–Salvetti (Theor Chim Acta 37:329, 1975) paper in the development of modern computational density functional theory. To do this we cover the following topics (1) the Bright Wils
Publikováno v:
Molecular Physics. 106:357-365
The vibrational energy levels of diazocarbene (diazomethylene) in its electronic ground state, CNN, have been predicted using the variational method. The potential energy surfaces of CNN were determined by employing ab initio single reference coupled
Publikováno v:
Molecular Physics. 104:3069-3085
The Variational Monte Carlo (VMC) and Fixed-Node Diffusion Monte Carlo (FNDMC) methods have been examined, through studies on small molecules. New programs have been written which implement the (by now) standard algorithms for VMC and FNDMC. We have
Publikováno v:
Chemical Physics Letters. 404:156-163
Recently we have constructed a self-consistent field program which uses Slater-type orbital (STO) basis sets. Here, we show how to amend the program so that orbitals are obtained that exactly satisfy the nuclear cusp conditions. Example calculations
Autor:
Runhua Li, Michitoshi Hayashi, Dai-Wei Liao, Nicholas C. Handy, Yi-Ji Lin, Yit-Tsong Chen, Jia-Lin Chang, Alexander M. Mebel, Jen-Chieh Wu, Jau-Chin Shieh
Publikováno v:
Molecular Physics. 103:229-248
2 + 1 resonance-enhanced multiphoton ionization (REMPI) spectra of allene at 7.0–10.5 eV have been observed. The excited vibronic symmetry has been determined from polarization-ratio measurements. Based on the vibronic energies and peak intensities