Matches in SemOpenAlex for { <https://semopenalex.org/work/W2022946908> ?p ?o ?g. }
- W2022946908 endingPage "2869" @default.
- W2022946908 startingPage "2849" @default.
- W2022946908 abstract "We review a recent development in a rigorous non-Born–Oppenheimer method, i.e., nuclear orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic wave functions simultaneously. The NOMO theory is an exact theory for the non-BO problem in principle; for example, full-configuration interaction formulation for a complete configuration space. Hartree–Fock (HF) equations for NOs and MOs are derived for practical calculations. The usage of Gaussian basis functions for NOs is discussed. We formulate the elimination of translational and rotational contaminations in the NOMO method. Further, many-body effect such as nucleus–nucleus (n–n), nucleus–electron (n–e), and electron–electron (e–e) correlations are investigated by applying the second-order Møller–Plesset perturbation theory to the NOMO method. The excited-state theories such as configuration interaction and generator coordinate methods are examined to describe not only electronic but also vibrational excited states. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007" @default.
- W2022946908 created "2016-06-24" @default.
- W2022946908 creator A5022286198 @default.
- W2022946908 date "2007-01-01" @default.
- W2022946908 modified "2023-09-27" @default.
- W2022946908 title "Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born–Oppenheimer approximation" @default.
- W2022946908 cites W1487936869 @default.
- W2022946908 cites W1556334824 @default.
- W2022946908 cites W1964097043 @default.
- W2022946908 cites W1966650523 @default.
- W2022946908 cites W1966662156 @default.
- W2022946908 cites W1967142894 @default.
- W2022946908 cites W1968548097 @default.
- W2022946908 cites W1970847271 @default.
- W2022946908 cites W1971752079 @default.
- W2022946908 cites W1972963947 @default.
- W2022946908 cites W1974262588 @default.
- W2022946908 cites W1974419742 @default.
- W2022946908 cites W1976077362 @default.
- W2022946908 cites W1977442594 @default.
- W2022946908 cites W1981027665 @default.
- W2022946908 cites W1986603891 @default.
- W2022946908 cites W1986958025 @default.
- W2022946908 cites W1991107049 @default.
- W2022946908 cites W1995410992 @default.
- W2022946908 cites W1997672597 @default.
- W2022946908 cites W2006734206 @default.
- W2022946908 cites W2006997948 @default.
- W2022946908 cites W2009959758 @default.
- W2022946908 cites W2016936576 @default.
- W2022946908 cites W2020229343 @default.
- W2022946908 cites W2021554631 @default.
- W2022946908 cites W2022950330 @default.
- W2022946908 cites W2023609363 @default.
- W2022946908 cites W2026382926 @default.
- W2022946908 cites W2027377959 @default.
- W2022946908 cites W2029788063 @default.
- W2022946908 cites W2033685590 @default.
- W2022946908 cites W2036257554 @default.
- W2022946908 cites W2038299647 @default.
- W2022946908 cites W2044865417 @default.
- W2022946908 cites W2045458699 @default.
- W2022946908 cites W2047595810 @default.
- W2022946908 cites W2050206457 @default.
- W2022946908 cites W2057059744 @default.
- W2022946908 cites W2057548628 @default.
- W2022946908 cites W2058443382 @default.
- W2022946908 cites W2058562581 @default.
- W2022946908 cites W2065215397 @default.
- W2022946908 cites W2066081406 @default.
- W2022946908 cites W2066363860 @default.
- W2022946908 cites W2067051922 @default.
- W2022946908 cites W2068238577 @default.
- W2022946908 cites W2068825434 @default.
- W2022946908 cites W2069006374 @default.
- W2022946908 cites W2069924988 @default.
- W2022946908 cites W2072204098 @default.
- W2022946908 cites W2072225793 @default.
- W2022946908 cites W2072476529 @default.
- W2022946908 cites W2074732875 @default.
- W2022946908 cites W2076626933 @default.
- W2022946908 cites W2079447595 @default.
- W2022946908 cites W2085653418 @default.
- W2022946908 cites W2086806202 @default.
- W2022946908 cites W2087108944 @default.
- W2022946908 cites W2089767789 @default.
- W2022946908 cites W2092181934 @default.
- W2022946908 cites W2106196227 @default.
- W2022946908 cites W2145454068 @default.
- W2022946908 cites W2151752974 @default.
- W2022946908 doi "https://doi.org/10.1002/qua.21379" @default.
- W2022946908 hasPublicationYear "2007" @default.
- W2022946908 type Work @default.
- W2022946908 sameAs 2022946908 @default.
- W2022946908 citedByCount "85" @default.
- W2022946908 countsByYear W20229469082012 @default.
- W2022946908 countsByYear W20229469082013 @default.
- W2022946908 countsByYear W20229469082014 @default.
- W2022946908 countsByYear W20229469082015 @default.
- W2022946908 countsByYear W20229469082016 @default.
- W2022946908 countsByYear W20229469082017 @default.
- W2022946908 countsByYear W20229469082018 @default.
- W2022946908 countsByYear W20229469082019 @default.
- W2022946908 countsByYear W20229469082020 @default.
- W2022946908 countsByYear W20229469082021 @default.
- W2022946908 countsByYear W20229469082022 @default.
- W2022946908 countsByYear W20229469082023 @default.
- W2022946908 crossrefType "journal-article" @default.
- W2022946908 hasAuthorship W2022946908A5022286198 @default.
- W2022946908 hasConcept C113603373 @default.
- W2022946908 hasConcept C121332964 @default.
- W2022946908 hasConcept C139358910 @default.
- W2022946908 hasConcept C147120987 @default.
- W2022946908 hasConcept C163716315 @default.
- W2022946908 hasConcept C174256460 @default.
- W2022946908 hasConcept C181500209 @default.
- W2022946908 hasConcept C184779094 @default.
- W2022946908 hasConcept C185592680 @default.