TY - JOUR

T1 - Implementation of explicitly correlated complex Gaussian functions in calculations of molecular rovibrational J=1 states without Born-Oppenheimer approximation

AU - Chavez, Erik M.

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

N1 - Funding Information:
S.B. acknowledges funding from MES RK state-targeted program BR05236454 and NU faculty development grant 090118FD5345 .

PY - 2019/2/16

Y1 - 2019/2/16

N2 - In our previous work (Bubin et al., 2016) it was established that complex explicitly-correlated one-center all-particle Gaussian functions (CECGs) provide an effective basis set for very accurate non-relativistic molecular non-Born-Oppenheimer (non-BO) calculations for vibrational ground and excited states corresponding to the rotational ground state. In this work we advance the molecular CECGs approach further by implementing and testing the algorithms for calculating the vibrational states corresponding to the first rotational excited state (the J=1 state). The test concerns all bound J=1 rovibrational states of the HD+ ion.

AB - In our previous work (Bubin et al., 2016) it was established that complex explicitly-correlated one-center all-particle Gaussian functions (CECGs) provide an effective basis set for very accurate non-relativistic molecular non-Born-Oppenheimer (non-BO) calculations for vibrational ground and excited states corresponding to the rotational ground state. In this work we advance the molecular CECGs approach further by implementing and testing the algorithms for calculating the vibrational states corresponding to the first rotational excited state (the J=1 state). The test concerns all bound J=1 rovibrational states of the HD+ ion.

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U2 - 10.1016/j.cplett.2019.01.013

DO - 10.1016/j.cplett.2019.01.013

M3 - Article

AN - SCOPUS:85060541098

VL - 717

SP - 147

EP - 151

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -