Azidoacetylene – interpretation of gas phase infrared spectra based on high-level vibrational configuration interaction calculations

Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation

(2013) Dominik Oschetzki et al.   CROATICA CHEMICA ACTA

1-Azido-1-Alkynes: Synthesis and Spectroscopic Characterization of Azidoacetylene

(2012) Klaus Banert et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Vinyl and Alkynyl Azides: Well-Known Intermediates in the Focus of Modern Synthetic Methods

(2012) Nicole Jung et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Convergence of vibrational angular momentum terms within the Watson Hamiltonian

(2011) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Configuration selection within vibrational multiconfiguration self-consistent field theory: Application to bridged lithium compounds

(2011) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational multiconfiguration self-consistent field theory: Implementation and test calculations

(2010) Sandra Heislbetz et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Vibrational Frequencies of Borane and Its Isotopologues

(2010) Patrick Meier et al.   Journal of Chemical Theory and Computation

Toward large scale vibrational configuration interaction calculations

(2009) Michael Neff et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules

(2009) Philippe Carbonnière et al.   THEORETICAL CHEMISTRY ACCOUNTS

A combined variational and perturbational study on the vibrational spectrum of P2F4

(2008) Guntram Rauhut et al.   CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS