Equilibrium geometries and electronic structures of transition metal dihydrides. A comparison of the ab initio effective core potential and all-electron methods

James Tyrrell; Anton Youakim

doi:10.1021/j100463a014

Equilibrium geometries and electronic structures of transition metal dihydrides. A comparison of the ab initio effective core potential and all-electron methods

The Journal of Physical Chemistry ◽

10.1021/j100463a014 ◽

1980 ◽

Vol 84 (26) ◽

pp. 3568-3572 ◽

Cited By ~ 11

Author(s):

James Tyrrell ◽

Anton Youakim

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Electronic Structures ◽

Effective Core Potential ◽

Core Potential ◽

Equilibrium Geometries

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ChemInform Abstract: EQUILIBRIUM GEOMETRIES AND ELECTRONIC STRUCTURES OF TRANSITION METAL DIHYDRIDES. A COMPARISON OF THE AB INITIO EFFECTIVE CORE POTENTIAL AND ALL-ELECTRON METHODS

Chemischer Informationsdienst ◽

10.1002/chin.198114001 ◽

1981 ◽

Vol 12 (14) ◽

Author(s):

J. TYRRELL ◽

A. YOUAKIM

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Electronic Structures ◽

Effective Core Potential ◽

Core Potential ◽

Equilibrium Geometries

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Ab initio effective core potential calculations on some transition-metal dihydrides

The Journal of Physical Chemistry ◽

10.1021/j150624a019 ◽

1981 ◽

Vol 85 (24) ◽

pp. 3614-3618 ◽

Cited By ~ 6

Author(s):

James Tyrrell ◽

Anton Youakim

Keyword(s):

Transition Metal ◽

Ab Initio ◽

Effective Core Potential ◽

Core Potential

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Equilibrium geometries and harmonic vibrational frequencies of lanthanum trihalides LaX3 (X  F, Cl). A relativistic effective core potential ab initio MO study

Chemical Physics Letters ◽

10.1016/0009-2614(93)85689-l ◽

1993 ◽

Vol 214 (6) ◽

pp. 598-602 ◽

Cited By ~ 24

Author(s):

Santo Di Bella ◽

Giuseppe Lanza ◽

Ignazio L. Fragalà

Keyword(s):

Ab Initio ◽

Vibrational Frequencies ◽

Effective Core Potential ◽

Core Potential ◽

Ab Initio Mo ◽

Equilibrium Geometries

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The Ab Initio Model Potential Method: A Common Strategy for Effective Core Potential and Embedded Cluster Calculations

Computational Chemistry: Reviews of Current Trends ◽

10.1142/9789812815156_0002 ◽

1999 ◽

pp. 55-152 ◽

Cited By ~ 64

Author(s):

Luis Seijo ◽

Zoila Barandiarán

Keyword(s):

Ab Initio ◽

Potential Method ◽

Model Potential ◽

Effective Core Potential ◽

Core Potential ◽

Cluster Calculations ◽

Common Strategy

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Effective core potential studies of transition metal bonding, structure and reactivity

Coordination Chemistry Reviews ◽

10.1016/0010-8545(95)01133-1 ◽

1996 ◽

Vol 147 ◽

pp. 87-115 ◽

Cited By ~ 60

Author(s):

Mark S. Gordon ◽

Thomas R. Cundari

Keyword(s):

Transition Metal ◽

Effective Core Potential ◽

Metal Bonding ◽

Core Potential ◽

Bonding Structure ◽

Transition Metal Bonding

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Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci0000530 ◽

2000 ◽

Vol 41 (1) ◽

pp. 38-42 ◽

Cited By ~ 12

Author(s):

Thomas R. Cundari ◽

Henry A. Kurtz ◽

Tie Zhou

Keyword(s):

Optical Properties ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Effective Core Potential ◽

Core Potential ◽

Potential Study

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Erratum: Relativistic effects in ab initio effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH [J. Chem. Phys. 71, 802 (1979)]

The Journal of Chemical Physics ◽

10.1063/1.439826 ◽

1980 ◽

Vol 72 (2) ◽

pp. 1422-1422

Author(s):

Harold Basch ◽

Sid Topiol

Keyword(s):

Heavy Metal ◽

Ab Initio ◽

Relativistic Effects ◽

Chem Phys ◽

Effective Core Potential ◽

Metal Compounds ◽

Core Potential

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Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

Faraday Symposia of the Chemical Society ◽

10.1039/fs9801400149 ◽

1980 ◽

Vol 14 ◽

pp. 149 ◽

Cited By ~ 24

Author(s):

Harold Basch

Keyword(s):

Heavy Metal ◽

Electronic Structure ◽

Ab Initio ◽

Effective Core Potential ◽

Core Potential

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Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H)2(PH3)2

Chemical Physics Letters ◽

10.1016/0009-2614(81)85183-4 ◽

1981 ◽

Vol 77 (3) ◽

pp. 452-454 ◽

Cited By ~ 22

Author(s):

Kazuo Kitaura ◽

Shigeru Obara ◽

Keiji Morokuma

Keyword(s):

Ab Initio ◽

Effective Core Potential ◽

Potential Approximation ◽

Core Potential ◽

Energy Gradient ◽

Ab Initio Mo

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The spectrum of arsenic hydride: An ab initio configuration interaction study employing a relativistic effective core potential

The Journal of Chemical Physics ◽

10.1063/1.475582 ◽

1998 ◽

Vol 108 (5) ◽

pp. 2028-2040 ◽

Cited By ~ 13

Author(s):

Aleksey B. Alekseyev ◽

Heinz-Peter Liebermann ◽

Gerhard Hirsch ◽

Robert J. Buenker

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Effective Core Potential ◽

Interaction Study ◽

Core Potential

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