The synthesis of new compounds and the determination of their structures is one of the main
goals in chemistry. In recent decades various kinds of spec-troscopy have played a major …

The quantitative applicability of the hard-soft acid-base (HSAB) principle has been tested.
Complexes of HF and Ag+ with several bases (HF, HC1, HBr, H2O, H2S, H2Se, NH3, PH3 …

Multi-dimensional quantum mechanical simulations are carried out to understand the multi-
state and multi-mode vibronic interactions in the first six low-lying viz., X ̃ 2 B 1⁠, A ̃ 2 A 1⁠, B …

Ethylene oxide is a colorless gas that condenses at low temperatures into a liquid and is
miscible with water and most organic solvents. Its vapors are flammable and explosive …

The equilibrium CH bond length has been determined up to now for about 40 polyatomic
molecules. These data are used to demonstrate the existence of quantitative correlations …

The bonding structures of tetrahedrane, phosphatetrahedrane, diphosphatetrahedrane and
triphosphatetrahedrane are studied by employing an intrinsic quasi-atomic orbital analysis …

Theoretical harmonic force fields are reported for 16 symmetric tops H3MX (M= C, Si, Ge,
Sn; X= F, Cl, Br, I). Based on the evaluation of systematic test calculations for H3CF, H3CCl …

The behavior of polyatomic molecules around their equilibrium positions can be regarded as
that of quantum-coupled anharmonic oscillators. Solving the corresponding Schrödinger …

Abstract; The structural parameters and vibrational frequencies are predicted for the
cycloalkanes C „H2 „and silacycloalkanes SiCn-tH^,= 3-6, using the 3-21G* basis set and …

Abstract MINDO/3, MNDO, AM1, and PM3 calculations of molecular vibrational frequencies
are reported for 61 molecules. All techniques were applied to both well‐behaved and badly …