INDO/S method

The one exception to this is the INDO/S method, which is also called ZINDO. This method was designed to describe electronic transitions, particularly those involving transition metal atoms. ZINDO is used to describe electronic excited-state energies and often transition probabilities as well. 

The AMI-calculated structure and charge distribution of radical the trication of [1-carotene have been reported and its UV absorption spectrum estimated from INDO/S methods.158 The decomposition of the ftiran radical cation proceeds by two separate pathways according to a recent theoretical study, one via formation of propene radical cation and CO, the other a lower energy process via acetylene and a ketene radical cation.159 As a result of a reflection mass spectrometric study, a likely mechanism is... 

INDO/S method, 84 Inner projection, 259 Integral batch, 78... 

CNDO/S, CNDO/FK, CNDO/BW, INDO/1, INDO/2, INDO/S and SINDOl. These methods are rarely used in modem computational chemistry, mainly because the modified methods described below usually perform better. Exceptions are INDO based methods, such as SlNDOl and INDO/S. SINDO Symmetric orthogonalized INDO) employes the INDO approximations described above, but not the ZDO approximation for the overlap matrix. The INDO/S method (INDO parameterized for Spectmscopy) is especially designed for calculating electronic spectra of large molecules or systems involving heavy atoms. 

Semi-empirical molecular orbital calculations using the INDO/S method have been carried out for organoscandium complexes of the general formula Cp 2ScX (X = C1, I, Me, CH2Ph, NHPh).549 The utility of electrospray mass spectrometry for the characterization of air-sensitive organolanthanides and related species has been demonstrated.550 A wide variety of lanthanide complexes, including divalent and trivalent compounds, neutral and... 

In order to obtain information about the N chemical shifts and electronic energy band structures of an infinite polypyrrole chain with aromatic or quinoid forms, calculations were carried out by the tight binding (TB) INDO/S method. As listed in Table 16.4, the calculated NMR chemical... 

Fig. 16.8. Electronic energy band structure and density of states of an infinite polypyrrole chain calculated by the TB-INDO/S methods aromatic form and (b) quinoid form.

Kucharski et al.161 have calculated the static / -hyperpolarizability of new sulphonamide amphiphiles using finite field SCF and INDO/S methods. In the latter case a solvent correction (SCRF option) was also included. The ab initio and INDO/S results for the isolated molecule were similar while the inclusion of the solvent correction increased the values by about 55-65%. Kassimi and Lin 168 have calculated the dipole moment and static polarizability of aza-substituted thiophene derivatives within the Hartree-Fock approximation. For a representative sub-set, correlation up to the MP4(SDQ4) level has been included. The results are expected to be accurate to within a few percent. 

The boric acid complexes of a-pyridoin have recently been investigated using semiempirical calculations. For AM 1-optimized structures, spectroscopic parameters were calculated by CNDO/S and INDO/S methods and a good agreement with observed values was found <93JPC8602>. 

INDO, and INDO/S methods. MOPAC (J. J. P. Stewart,/. Comp.-Aided Mol. Design, 4, 1 (1990) home.att.net/ mrmopac/) has the MINDO/3, MNDO, AMI, and PM3 methods and is available in workstation and IBM-PC-compatible versions. MND094 (www.oxmol.co.uk/prods/unichem/cap/) has the AMI, PM3, MNDO, MINDO/3, and MNDO/d methods. AMPAC 6.0 (www.semichem.com/) has the SAMI, AMI, PM3, MNDO, and MNDO/d methods. 

The calculations are based on the INDO/s method of Zerner et al., and include the lowest 225 singly excited configurations from the self-consistent field ground state. The calculations utilized the crystallographic data for P. aestuarii reported by Tronrud et al. For modifications to the BCHL molecule, the Mg or substituents were replaced by hydrogens at idealized positions. 

---