Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Gretchen M. Schwenzer"'
Publikováno v:
Schwenzer, Gretchen M.; Bender, Charles F.; & Schaefer, Henry F.(1975). CONFIRMATION OF THE DISCREPANCY BETWEEN THEORY AND EXPERIMENT FOR THE B1-A"" STATE OF HCN. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/796547mm
Ab initio calculations have been carried out on the first and second 1 A″ states of HCN using relatively large and flexible basis sets. The predicted geometries have been compared with the experimental results of Herzberg and Innes and with earlier
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bea04e76f81c44def660471979ea6d61
https://doi.org/10.1016/0009-2614(75)87010-2
https://doi.org/10.1016/0009-2614(75)87010-2
Autor:
Gretchen M. Schwenzer, Tom M. Mitchell
Publikováno v:
Organic Magnetic Resonance. 11:378-384
A computer program which generates empirical rules associating 13C NMR shifts with local structural environments is described. The program uses a heuristic method to search for common structural features for those carbon atoms exhibiting similar shif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d64be4743d2ec0cfcb2c9eb3c3ca072
https://doi.org/10.1002/mrc.1270110803
https://doi.org/10.1002/mrc.1270110803
Publikováno v:
Phosphorus and Sulfur and the Related Elements. 9:197-202
Various mono-substituted diethyl arylphosphonates were prepared in good yield by treatment of aryl bromides or iodides with triethyl phosphite in the presence of NiCl2 or alternatively, addition of the aryl grignard reagent to diethyl phosphorochlori
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af6bc68ed568de220d68e284f7e75509
https://doi.org/10.1080/03086648008078240
https://doi.org/10.1080/03086648008078240
Publikováno v:
Journal of the American Chemical Society. 97:1393-1397
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43e4b6606b0f6390b310cf989d96ef01
https://doi.org/10.1021/ja00839a019
https://doi.org/10.1021/ja00839a019
Autor:
Gretchen M. Schwenzer
Publikováno v:
The Journal of Organic Chemistry. 43:1079-1083
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ef22bdda23a54edefc844abf7c606f7
https://doi.org/10.1021/jo00400a011
https://doi.org/10.1021/jo00400a011
Autor:
A. D. McLean, M. Yoshimine, Bowen Liu, Gretchen M. Schwenzer, Dean H. Liskow, Henry F. Schaefer, Paul S. Bagus
Publikováno v:
The Journal of Chemical Physics. 58:3181-3184
Using a minimum basis set of Slater functions, nonrelativistic self‐consistent‐field calculations have been carried out for the lead monoxide molecule. The purpose of the calculations was to provide an indirect test of the importance of relativis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::980d76d88e5c0bb72df736869736c0f4
https://doi.org/10.1063/1.1679639
https://doi.org/10.1063/1.1679639
Publikováno v:
Chemischer Informationsdienst. 6
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::15fe41bfab00b28faa35c018a8e66e66
https://doi.org/10.1002/chin.197522001
https://doi.org/10.1002/chin.197522001
Publikováno v:
Schwenzer, Gretchen M.; Schaefer, Henry F.; & Bender, Charles F.(1974). EXCITED ELECTRONIC STATES OF HNC, HYDROGEN ISOCYANIDE. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/1x60b9j9
Walsh’s rules suggest that the excited states of HNC should have bond angles similar to the analogous states of HCN. To test this hypothesis, ab initio calculations have been carried out and compared to earlier calculations on HCN. The most surpris
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4df02f9087a62a471d782e3c912bf855
http://www.escholarship.org/uc/item/1x60b9j9
http://www.escholarship.org/uc/item/1x60b9j9
Autor:
Gretchen M. Schwenzer, Tom M. Mitchell
Publikováno v:
ACS Symposium Series ISBN: 9780841203846
Computer-Assisted Structure Elucidation
Computer-Assisted Structure Elucidation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ed3579fb2c51a9e2621ef9716bad795
https://doi.org/10.1021/bk-1977-0054.ch005
https://doi.org/10.1021/bk-1977-0054.ch005
Autor:
Henry F. Schaefer, Charles F. Bender, Stephen V. O'Neil, Craig P. Baskin, Gretchen M. Schwenzer
Publikováno v:
Schwenzer, Gretchen M.; O'Neil, Stephen V.; Schaefer, Henry F.; Baskin, Craig P.; & Bender, Charles F.(1973). GEOMETRIES OF THE EXCITED ELECTRONIC STATES OF HCN. Lawrence Berkeley National Laboratory: Lawrence Berkeley National Laboratory. Retrieved from: http://www.escholarship.org/uc/item/4gx6717x
Ab initio quantum mechanical electronic structure calculations have been carried out for the ground state and 12 low‐lying (< 10 eV) excited states of HCN. A contracted Gaussian basis set of essentially double zeta quality was employed. A new theor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::01bf312bbf52f0906b7f62f4f20de05e
http://www.escholarship.org/uc/item/4gx6717x
http://www.escholarship.org/uc/item/4gx6717x