An efficient internally contracted multiconfiguration–reference configuration interaction method
about
Dynamical importance of van der Waals saddle and excited potential surface in C((1)D)+D2 complex-forming reactionProduct lambda-doublet ratios as an imprint of chemical reaction mechanism.Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U)A shock tube and theoretical study on the pyrolysis of 1,4-dioxane.Resonance spectrum and dissociation dynamics of ozone in the 3B2 electronically excited state: experiment and theory.Quality of contracted Gaussian-type function basis sets.Experimental and theoretical investigation of the reaction NH(X3Sigma-) + H(2S)-->N(4S) + H2(X1)Sigmag +).Experimental and theoretical investigations of the reactions NH(X 3Sigma-) + D(2S)-->ND(X 3Sigma-) + H(2S) and NH(X 3Sigma-) + D(2S)-->N(4S) + HD(X 1Sigmag+).Spectroscopic and theoretical characterization of the A2delta-X2pi transition of CH-Ne.Direct evidence for nonadiabatic dynamics in atom+polyatom reactions: crossed-jet laser studies of F+D2O-->DF+OD.Time-resolved study of solvent-induced recombination in photodissociated IBr-(CO2)n clusters.Ab initio potential energy surface and spectrum of the B(3Pi) state of the HeI2 complex.Electronic quenching of OH A 2Sigma+ radicals in single collision events with molecular hydrogen: quantum state distribution of the OH X 2Pi products.Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X and B-X absorption and single-vibronic-level emission spectra.Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice.Rotationally resolved studies of S0 and the exciton coupled S1/S2 origin regions of diphenylmethane and the d(12) isotopologue.Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones.Quantum chemical study and experimental observation of a new band system of C(2), e 3Pi(g)-c 3Sigma(u)+.Gas phase electronic spectrum of T-shaped AlC2 radical.Bidentate ligation of magnesium by 1,2-dimethoxyethane in the gas phase.Oxygen-containing gas-phase diatomic trications and tetracations: ReO(z+), NbO(z+) and HfO(z+) (z=3, 4).Relaxation of energetic S(1D) atoms in Xe gas: comparison of ab initio calculations with experimental data.Communications: Survival of the fittest: accelerating convergence in full configuration-interaction quantum Monte Carlo.Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory.Spectroscopic investigations of ThF and ThF+.Theoretical study of Ng--NiN(2) (Ng=Ar,Ne,He).Are helionitronium trications stable?Ultracold fluorine production via Doppler cooled BeF.Electronic spectroscopy of the HCCN radical.Low temperature rate constants for the N(4S) + CH(X2Πr) reaction. Implications for N2 formation cycles in dense interstellar clouds.Perturbation facilitated two-color four-wave-mixing spectroscopy of C3.An experimental and theoretical study of the electronic spectrum of HPS, a second row HNO analog.Photodissociation dynamics of propargylene, HCCCH.An experimental and theoretical investigation of the N(⁴S) + C₂(¹Σg⁺) reaction at low temperature.The vibrational dependence of dissociative recombination: rate constants for N2 (+).The ab initio study of laser cooling of BBr and BCl.Laser cooling of BH and GaF: insights from an ab initio study.State-to-state vacuum ultraviolet photodissociation study of CO2 on the formation of state-correlated CO(X(1)Σ(+); v) with O((1)D) and O((1)S) photoproducts at 11.95-12.22 eV.A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H((2)S) + LiH(X(1)Σ(+)) → Li((2)S) + H2(X(1)Σg(+)) reaction.Ground state analytical ab initio intermolecular potential for the Cl(2)-water system.
P2860
Q28818727-C66D6181-BFBB-412D-9B7C-8FF0A2180743Q28821172-6D9376B0-140D-4D9C-97C8-723A708B5C16Q29304261-BBC48CD3-CFF3-4BE6-B6D3-E3E0FD2781ABQ30993491-9512BB8B-3EF1-49CE-AC37-4852EFF7F951Q31110096-5C9FF2C9-965F-46EA-A4F2-C437982C26C2Q33205018-FF4F7930-F5F6-4609-8CD4-A3140FFE94E4Q33214134-967F9519-27B4-421D-84C8-7E7BF69B897AQ33216755-BFBA7732-8E0C-4707-B25B-49FABD74FA8CQ33221914-FE07E5A3-75F3-45A2-B9B6-3D3FC8D038D5Q33230240-41B8C096-96A8-4500-B21D-960542B37EB1Q33259799-85A2CCB2-1EC8-467C-A7F4-211C6CE8F2C8Q33286897-C98AD605-4A6C-48C4-843F-ADFF2031E405Q33286899-661B64FC-A0A6-4B0F-A168-F8CC1D4B6FFBQ33291212-47D67CD3-F8E7-40EB-ABAE-6944539D7CE7Q33304812-6A435AE1-E2A3-4C6C-841A-A540F135FC8BQ33391939-55E9C3F6-B3A4-4BB8-A87A-CB9324C6623EQ33458948-5CF33B30-DDC6-4588-8237-9765CAD37B3CQ33490708-96E8BDF1-DE04-4CFD-B88E-9435189D3481Q33494921-B005D1D0-0A63-48A8-8346-7E35BEF73D99Q33517750-B2CD5EBB-8E68-4502-AB86-EA0952A02563Q33961779-3CE8A47D-9E3F-4C92-B423-D4E0889AC66FQ33964225-1391F3E4-1A0D-4F93-B461-6F073D8EA768Q34095641-EBCAB281-9B37-41D9-BECF-739538FFC1DAQ34191567-C17CB794-FF0A-4B41-A6AB-5DC0AE6A4092Q34198012-643CEA63-5954-4F5B-BB3A-B74DCCBF368EQ34335052-F7B20194-CF5A-4F03-8423-870C0869F5F9Q34385517-8C2B0047-8A9D-4117-B142-D7E7F910A347Q34433228-1521F5DE-2150-484F-B689-7BC8C718AB4EQ34699029-C7445B33-520A-4C44-A0F6-45DAF4449260Q34811279-8A615722-E7F4-4F16-A9DC-389E92991541Q35026409-FDF1D994-1529-4ABA-A140-143C24D3745FQ35037208-DFE86C0D-E1A4-44EB-83B5-7AA952311A54Q35100907-380A873D-708C-444B-AE60-5F1C271F5F18Q35184250-21C79A20-A361-467A-BC32-768964AAF6A9Q35455024-74C5F4CD-B120-4F39-9C53-731C5597FBCDQ35487834-B4B6E41E-8E43-4FD7-AC24-400FA2B52F48Q35588097-53A34647-FD16-4A98-88C7-23F55FED15BCQ35600423-0B2D3018-A478-4E0C-981A-69F0C2225DE1Q35600689-A10D9596-4087-43B7-A35F-7BFC4A036BB4Q35602798-82742D35-318A-46F7-BAA7-09F0058F9600
P2860
An efficient internally contracted multiconfiguration–reference configuration interaction method
description
im November 1988 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 1988
@uk
name
An efficient internally contra ...... nfiguration interaction method
@en
An efficient internally contra ...... nfiguration interaction method
@nl
type
label
An efficient internally contra ...... nfiguration interaction method
@en
An efficient internally contra ...... nfiguration interaction method
@nl
prefLabel
An efficient internally contra ...... nfiguration interaction method
@en
An efficient internally contra ...... nfiguration interaction method
@nl
P2860
P356
P1476
An efficient internally contra ...... nfiguration interaction method
@en
P2093
Hans‐Joachim Werner
P2860
P304
P356
10.1063/1.455556
P407
P577
1988-11-01T00:00:00Z