1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
First-principles calculations of zero-field splitting parameters
Rent:
Rent this article for
USD
10.1063/1.2213976
/content/aip/journal/jcp/125/2/10.1063/1.2213976
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/2/10.1063/1.2213976
View: Tables

Tables

Generic image for table
Table I.

Actions of the operators , , and on a fragment of a bonded function (rules were originally derived in Refs. 38 and 42)

Generic image for table
Table II.

List of contraction rules for bonded functions and (rules were originally derived in Refs. 38 and 42) represents the difference between position numbers of in and .

Generic image for table
Table III.

Term included into SA-CASSCF reference function and MRCI/SORCI treatments.

Generic image for table
Table IV.

Basis sets effects on SOC constant in atoms from MRCI calculations with full valence CASSCF reference functions.

Generic image for table
Table V.

Dynamic correlation effects on SOC constants for the neutral Mn and Cu atoms. MRCI calculations with full valence CASSCF reference functions and different active spaces.

Generic image for table
Table VI.

Comparison of calculated and experimental SOC splittings constants (in ) for the lowest states of the first- and second-row neutral atoms with the SOMF-SOC operator and TZVPP basis sets.

Generic image for table
Table VII.

Comparison of calculated and experimental spin-orbit splittings (in ) for the lowest states of the first-row transition neutral metals.

Generic image for table
Table VIII.

Calculated SOC splittings of diatomic molecules (in ) compared to experiment and previous results at the CASSCF level with the effective nuclear charge SOC operator (Ref. 29).

Generic image for table
Table IX.

Calculated SOC splittings of diatomic molecules (in ) compared to experiment and previous results at the MRCI level with the SOMF-SOC operator (Ref. 20).

Generic image for table
Table X.

Calculated SS and SOC contributions to the ZFSs for diatomics compared to experiment.

Loading

Article metrics loading...

/content/aip/journal/jcp/125/2/10.1063/1.2213976
2006-07-13
2014-04-18
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles calculations of zero-field splitting parameters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/2/10.1063/1.2213976
10.1063/1.2213976
SEARCH_EXPAND_ITEM