Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4 and to the Mechanism of Reaction Cu + CH2N2-Reference-Cited by-同舟云学术

Analytical Second Derivatives for Effective Core Potential. Application to Transition Structures of Cp2Ru2(μ-H)4 and to the Mechanism of Reaction Cu + CH2N2

Published:1996-01-01 Issue:26 Volume:100 Page:10936-10944
ISSN:0022-3654
Container-title:The Journal of Physical Chemistry
language:en
Short-container-title:J. Phys. Chem.

Author:

Cui Qiang¹,Musaev Djamaladdin G.¹,Svensson Mats¹,Morokuma Keiji¹

Affiliation:

1. Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,General Engineering

Link

https://pubs.acs.org/doi/pdf/10.1021/jp960554h

Reference34 articles.

1. Abinitioeffective core potentials: Reduction of all‐electron molecular structure calculations to calculations involving only valence electrons

2. 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

3. Analytical second derivatives for effective core potentials

4. Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

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