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- W175599765 endingPage "9558" @default.
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- W175599765 abstract "The geometries and the harmonic vibrational frequencies have been computed for the N3+(X̃ 3Σg−,ã 1Δg,b̃ 1Σg+,Ã 3Πu,1 1Πu), N3⋅(X̃ 2Πg,Ã 2Σu+,1 2Σg+), and N3−(X̃ 1Σg+) systems using the full-valence complete active space self-consistent-field (CASSCF) vectors. The systems N3+(Ã 3Πu,1 1Πu) and N3⋅(X̃ 2Πg) possess two distinct real frequencies for the bending modes. The energy for both components increases upon bending and these states are subject to the type A Renner–Teller effect. The energetics and the dynamical properties have been studied at the complete active space second order perturbation theory (CASPT2) and the multireference singles and doubles configuration interaction (MRSD–CI) levels of theory. The spin–orbit coupling constants, ASO in N3+(Ã 3Πu) and N3⋅(X̃ 2Πg) are obtained by employing the atomic mean field spin–orbit Hamiltonian and these are about 3 cm−1 from the experiment. The nuclear quadrupole coupling constants at various nitrogen centers have been predicted in all the systems by employing the CASSCF, the CASPT2 and the MRSD–CI-ino (iterative natural orbital procedure) methods. The magnetic hyperfine coupling constants (hfcc’s) have been computed for the various N14’s in N3+(X̃ 3Σg−,Ã 3Πu) and N3⋅(X̃ 2Πg,Ã 2Σu+,1 2Σg+) at the configuration selected MRSD–CI-ino level of theory using weighted threshold criteria for the configuration selection." @default.
- W175599765 created "2016-06-24" @default.
- W175599765 creator A5011597177 @default.
- W175599765 date "2003-10-24" @default.
- W175599765 modified "2023-09-27" @default.
- W175599765 title "Theoretical study of fine and hyperfine interactions in N3+, N3⋅, and N3−" @default.
- W175599765 cites W1574626915 @default.
- W175599765 cites W1605345209 @default.
- W175599765 cites W1630101489 @default.
- W175599765 cites W1638131610 @default.
- W175599765 cites W1964934031 @default.
- W175599765 cites W1965925058 @default.
- W175599765 cites W1966786717 @default.
- W175599765 cites W1972772779 @default.
- W175599765 cites W1973943675 @default.
- W175599765 cites W1989886540 @default.
- W175599765 cites W1994653599 @default.
- W175599765 cites W1995643406 @default.
- W175599765 cites W1997641598 @default.
- W175599765 cites W1998716401 @default.
- W175599765 cites W2001642813 @default.
- W175599765 cites W2004038758 @default.
- W175599765 cites W2004418556 @default.
- W175599765 cites W2004463400 @default.
- W175599765 cites W2012778107 @default.
- W175599765 cites W2014902233 @default.
- W175599765 cites W2018289643 @default.
- W175599765 cites W2019324394 @default.
- W175599765 cites W2019603693 @default.
- W175599765 cites W2024452683 @default.
- W175599765 cites W2029668634 @default.
- W175599765 cites W2030380628 @default.
- W175599765 cites W2031856796 @default.
- W175599765 cites W2034208192 @default.
- W175599765 cites W2041520609 @default.
- W175599765 cites W2041574484 @default.
- W175599765 cites W2043559784 @default.
- W175599765 cites W2052985095 @default.
- W175599765 cites W2053337631 @default.
- W175599765 cites W2055925050 @default.
- W175599765 cites W2057719155 @default.
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- W175599765 cites W2065844912 @default.
- W175599765 cites W2073322063 @default.
- W175599765 cites W2075470113 @default.
- W175599765 cites W2076188891 @default.
- W175599765 cites W2077661540 @default.
- W175599765 cites W2079611896 @default.
- W175599765 cites W2080335275 @default.
- W175599765 cites W2082185717 @default.
- W175599765 cites W2082482371 @default.
- W175599765 cites W2082890578 @default.
- W175599765 cites W2085322280 @default.
- W175599765 cites W2085949753 @default.
- W175599765 cites W2090229722 @default.
- W175599765 cites W2091351717 @default.
- W175599765 cites W2093341214 @default.
- W175599765 cites W2094636711 @default.
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- W175599765 cites W2130499219 @default.
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- W175599765 cites W2951517838 @default.
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- W175599765 cites W3013783591 @default.
- W175599765 cites W4251375550 @default.
- W175599765 cites W875395591 @default.
- W175599765 doi "https://doi.org/10.1063/1.1615235" @default.
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