NASA Logo, External Link
Facebook icon, External Link to NASA STI page on Facebook Twitter icon, External Link to NASA STI on Twitter YouTube icon, External Link to NASA STI Channel on YouTube RSS icon, External Link to New NASA STI RSS Feed AddThis share icon
 

Record Details

Record 23 of 9358
The study of molecular spectroscopy by ab initio methods
External Online Source: doi:10.1021/cr00005a004
Author and Affiliation:
Bauschlicher, Charles W., Jr.(NASA Ames Research Center, Moffett Field, CA, United States)
Langhoff, Stephen R.(NASA Ames Research Center, Moffett Field, CA, United States)
Abstract: This review illustrates the potential of theory for solving spectroscopic problems. The accuracy of approximate techniques for including electron correlation have been calibrated by comparison with full configuration-interaction calculations. Examples of the application of ab initio calculations to vibrational, rotational, and electronic spectroscopy are given. It is shown that the state-averaged, complete active space self-consistent field, multireference configuration-interaction procedure provides a good approach for treating several electronic states accurately in a common molecular orbital basis.
Publication Date: Jan 01, 1991
Document ID:
19920040800
(Acquired Nov 22, 1995)
Accession Number: 92A23424
Subject Category: INORGANIC AND PHYSICAL CHEMISTRY
Document Type: Journal Article
Publication Information: Chemical Reviews; (ISSN 0009-2665); 91; 5, 19
Publisher Information: United States
Financial Sponsor: NASA; United States
Organization Source: NASA Ames Research Center; Moffett Field, CA, United States
Description: 18p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: CONFIGURATION INTERACTION; ELECTRON SPECTROSCOPY; MOLECULAR SPECTROSCOPY; ROTATIONAL SPECTRA; VIBRATIONAL SPECTRA; ELECTRON STATES; INFRARED SPECTROSCOPY; MOLECULAR ORBITALS; SELF CONSISTENT FIELDS; ZIRCONIUM OXIDES
Imprint And Other Notes: Chemical Reviews (ISSN 0009-2665), vol. 91, no. 5, 1991, p. 701-718.
Availability Source: Other Sources
› Back to Top
Find Similar Records
NASA Logo, External Link
NASA Official: Gerald Steeman
Site Curator: STI Program
Last Modified: August 19, 2011
Contact Us