Award Abstract # 0332045
U.S.-Poland Cooperative Research: Relativistic Molecular Quantum Mechanics Calculations without the Non-Born-Oppenheimer Approximation

NSF Org: OISE
Office of International Science and Engineering
Recipient: UNIVERSITY OF ARIZONA
Initial Amendment Date: September 3, 2003
Latest Amendment Date: September 3, 2003
Award Number: 0332045
Award Instrument: Standard Grant
Program Manager: Cassandra Dudka
OISE
 Office of International Science and Engineering
O/D
 Office Of The Director
Start Date: October 1, 2003
End Date: September 30, 2007 (Estimated)
Total Intended Award Amount: $39,090.00
Total Awarded Amount to Date: $39,090.00
Funds Obligated to Date: FY 2003 = $39,090.00
History of Investigator:
  • Ludwik Adamowicz (Principal Investigator)
    ludwik@u.arizona.edu
  • Maria Barysz (Co-Principal Investigator)
Recipient Sponsored Research Office: University of Arizona
845 N PARK AVE RM 538
TUCSON
AZ  US  85721
(520)626-6000
Sponsor Congressional District: 07
Primary Place of Performance: University of Arizona
845 N PARK AVE RM 538
TUCSON
AZ  US  85721
Primary Place of Performance
Congressional District:
07
Unique Entity Identifier (UEI): ED44Y3W6P7B9
Parent UEI:
NSF Program(s): CENTRAL & EASTERN EUROPE PROGR
Primary Program Source: app-0103 
Program Reference Code(s): 0000, OTHR, 5953
Program Element Code(s): 597900
Award Agency Code: 4900
Fund Agency Code: 4900
Assistance Listing Number(s): 47.079

ABSTRACT

This is a U.S.-Polish collaborative research project that deals with the development and application of very accurate quantum-mechanical methods for the description of molecules. The principal investigators are Prof. Ludwik Adamowicz from the University of Arizona and Dr. Maria Barysz from the University of Torun, Poland.

The researchers will combine their expertise to provide a unique view of molecules, their structures and properties without resorting to the clamped-nucleus model and without neglecting the relativistic effect. The proposed calculations will deliver the most accurate calculated standards ever produced for testing other more approximate methods developed for Quantum-Mechanics calculations of larger molecular systems. Comparison of these standards with high-resolution experiments will facilitate an "ultimate test" of limitations of the non-relativistic and relativistic Quantum Mechanics.

This project in chemistry research fulfills the program objectives of bringing together leading experts in the U.S. and Central/Eastern Europe to combine complementary efforts and capabilities in areas of strong mutual interest and competence on the basis of equality, reciprocity, and mutuality of benefit.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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D. Kedziera, M. Stanke, S. Bubin, M. Barysz, and L. Adamowicz "Darwin and mass-velocity relativistic corrections in non-Born-Oppenheimer variational calculations" J.Chem.Phys. , v.125 , 2006 , p.084303
D. Kedziera, M. Stanke, S. Bubin, M. Barysz, and L. Adamowicz "Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2" J.Chem.Phys. , v.125 , 2006 , p.014318
M. Stanke, D. Kedziera, M. Molski, S. Bubin, M. Barysz, and L. Adamowicz "Convergence of experiment and theoryon the pure vibrational spectrum of HeH+" Phys.Rev.Lett. , v.96 , 2006 , p.233002

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