Quantum Monte Carlo for Molecules.

reportActive / Technical Report | Accession Number: ADA148159 | Open PDF

Abstract:

Research progress on an alternative method to variational and perturbative approaches for the electronic structure of molecules is described. Advances including 1 the first computation of a molecular excited state CH2 and 2 best computed bound to the classical barrier to the hydrogen exchange reaction are described.

Author(s):
Lester, W. A., Jr. ; Reynolds, P. J.
Author Organization(s):
CALIFORNIA UNIV BERKELEY LAWRENCE BERKELEY LAB
Descriptive Note:
Annual summary rept. 1 Jan-31 Dec 84,
Pagination:
0021

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release

RECORD

Collection: TR
Identifying Numbers
Contract/Grant Number(s):
N00014-83-F-0101
Task Number(s):
RR0110305
Project Number(s):
RR01103
 Subject Terms
Joint Capability Areas:
JCA_1_Force Support; JCA_1.2_Force Preparation; JCA_1.3_Human Capital Management; JCA_3.2_Engagement; JCA_3_Force Application
Modernization Areas:
Quantum Science and Computing
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*MOLECULES, *QUANTUM THEORY, *MONTE CARLO METHOD, EXCHANGE REACTIONS, QUANTUM CHEMISTRY, EXCITATION, NITROGEN, HYDROGEN, ELECTRONIC STATES, BARRIERS, MOLECULAR STRUCTURE, METHYLENES
Field(s)/Group(s):
Nuclear Physics and Elementary Particle Physics, Quantum Theory and Relativity
Keyword(s):
Shrodinger equation, PE61153N, WUNR602011
Report Date:
1984 Nov 01