Analytic UHF-CCSD(T) second derivatives: Implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS

P. Szalay, Jürgen Gauss, John F. Stanton

Research output: Contribution to journalArticle

100 Citations (Scopus)

Abstract

An implementation of analytic open-shell UHF-CCSD(T) second derivatives is presented. To demonstrate applicability and test the accuracy of the UHF-CCSD(T) approach for the determination of spectroscopical parameters, vibration-rotation interaction constants were calculated for the ground (12Π) and first electronically excited (12Σ) states of the NCO and NCS radicals. In addition, harmonic vibrational frequencies for both states, the Renner-Teller parameter for the ground state, as well as the 12Π →» 12Σ excitation energy are reported. While the computed values are in good agreement with reliable experimental information for NCO, most of the data presented for NCS are predictions of quantities not well known from experiment.

Original languageEnglish
Pages (from-to)5-11
Number of pages7
JournalTheoretical Chemistry Accounts
Volume100
Issue number1-4
Publication statusPublished - Dec 1 1998

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Excitation energy
Vibrational spectra
Excited states
Ground state
Derivatives
vibration
Experiments
interactions
harmonics
ground state
predictions
excitation
energy

Keywords

  • Analytic second derivatives
  • Coupled-cluster theory
  • High-spin open-shell systems
  • Renner-teller-effect
  • Vibration-rotation interaction constants

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Analytic UHF-CCSD(T) second derivatives : Implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS. / Szalay, P.; Gauss, Jürgen; Stanton, John F.

In: Theoretical Chemistry Accounts, Vol. 100, No. 1-4, 01.12.1998, p. 5-11.

Research output: Contribution to journalArticle

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